Entering Gaussian System, Link 0=g03 Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3094.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 3095. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 24-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk --------------------------------- #t b3lyp/6-31g* opt=(gdiis,loose) --------------------------------- -------- UMP_3405 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P -2.1825 -0.9984 3.7915 O -1.9454 -0.6375 2.3978 O -2.375 0.1786 4.6004 O -1.0651 -1.744 4.3161 O -0.8117 -0.3815 -3.3291 O -2.2481 -2.1207 -1.7837 O -0.3112 0.1813 0.1337 O -3.3677 -1.8096 3.9122 O 2.5424 -0.6246 -0.7332 O 4.7817 3.031 -1.1346 N 1.2993 1.2337 -1.1855 N 3.6052 1.2002 -0.9999 C -1.6925 -1.4576 1.3661 C 0.0249 0.5912 -1.2006 C -1.4457 -0.6887 0.0465 C -0.2117 -0.6774 -2.069 C -1.0836 -1.5799 -1.1632 C 2.451 0.571 -0.9778 C 3.6805 2.4989 -1.1446 C 1.3751 2.5695 -1.3199 C 2.5464 3.2391 -1.2974 H -1.1165 -2.1384 5.0998 H -1.7153 0.747 4.7282 H -0.125 0.109 -3.8281 H -1.9111 -2.7238 -2.4791 H 4.3961 0.7091 -0.9011 H -2.5402 -2.1317 1.2051 H -0.8068 -2.0655 1.5772 H -0.7684 1.2924 -1.5008 H -2.3428 -0.0951 -0.1722 H 0.7099 -1.2076 -2.316 H -0.4811 -2.4302 -0.8276 H 0.5587 3.1296 -1.4288 H 2.5763 4.2304 -1.3824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4591 estimate D2E/DX2 ! ! R2 R(1,3) 1.4411 estimate D2E/DX2 ! ! R3 R(1,4) 1.4421 estimate D2E/DX2 ! ! R4 R(1,8) 1.4413 estimate D2E/DX2 ! ! R5 R(2,13) 1.342 estimate D2E/DX2 ! ! R6 R(3,23) 0.8801 estimate D2E/DX2 ! ! R7 R(4,22) 0.8789 estimate D2E/DX2 ! ! R8 R(5,16) 1.4267 estimate D2E/DX2 ! ! R9 R(5,24) 0.9804 estimate D2E/DX2 ! ! R10 R(6,17) 1.426 estimate D2E/DX2 ! ! R11 R(6,25) 0.9802 estimate D2E/DX2 ! ! R12 R(7,14) 1.4357 estimate D2E/DX2 ! ! R13 R(7,15) 1.4323 estimate D2E/DX2 ! ! R14 R(9,18) 1.2238 estimate D2E/DX2 ! ! R15 R(10,19) 1.2231 estimate D2E/DX2 ! ! R16 R(11,14) 1.4273 estimate D2E/DX2 ! ! R17 R(11,18) 1.3449 estimate D2E/DX2 ! ! R18 R(11,20) 1.3447 estimate D2E/DX2 ! ! R19 R(12,18) 1.3147 estimate D2E/DX2 ! ! R20 R(12,19) 1.3089 estimate D2E/DX2 ! ! R21 R(12,26) 0.9362 estimate D2E/DX2 ! ! R22 R(13,15) 1.5471 estimate D2E/DX2 ! ! R23 R(13,27) 1.095 estimate D2E/DX2 ! ! R24 R(13,28) 1.0948 estimate D2E/DX2 ! ! R25 R(14,16) 1.5555 estimate D2E/DX2 ! ! R26 R(14,29) 1.1005 estimate D2E/DX2 ! ! R27 R(15,17) 1.5456 estimate D2E/DX2 ! ! R28 R(15,30) 1.0977 estimate D2E/DX2 ! ! R29 R(16,17) 1.5476 estimate D2E/DX2 ! ! R30 R(16,31) 1.0915 estimate D2E/DX2 ! ! R31 R(17,32) 1.0948 estimate D2E/DX2 ! ! R32 R(19,21) 1.3629 estimate D2E/DX2 ! ! R33 R(20,21) 1.3494 estimate D2E/DX2 ! ! R34 R(20,33) 0.996 estimate D2E/DX2 ! ! R35 R(21,34) 0.9954 estimate D2E/DX2 ! ! A1 A(2,1,3) 110.8458 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.4535 estimate D2E/DX2 ! ! A3 A(2,1,8) 110.661 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7589 estimate D2E/DX2 ! ! A5 A(3,1,8) 107.6281 estimate D2E/DX2 ! ! A6 A(4,1,8) 108.4033 estimate D2E/DX2 ! ! A7 A(1,2,13) 127.8656 estimate D2E/DX2 ! ! A8 A(1,3,23) 120.5875 estimate D2E/DX2 ! ! A9 A(1,4,22) 120.7365 estimate D2E/DX2 ! ! A10 A(16,5,24) 104.9958 estimate D2E/DX2 ! ! A11 A(17,6,25) 105.1454 estimate D2E/DX2 ! ! A12 A(14,7,15) 107.5929 estimate D2E/DX2 ! ! A13 A(14,11,18) 122.9867 estimate D2E/DX2 ! ! A14 A(14,11,20) 119.7659 estimate D2E/DX2 ! ! A15 A(18,11,20) 117.172 estimate D2E/DX2 ! ! A16 A(18,12,19) 121.8166 estimate D2E/DX2 ! ! A17 A(18,12,26) 119.2633 estimate D2E/DX2 ! ! A18 A(19,12,26) 118.9173 estimate D2E/DX2 ! ! A19 A(2,13,15) 112.4629 estimate D2E/DX2 ! ! A20 A(2,13,27) 110.0822 estimate D2E/DX2 ! ! A21 A(2,13,28) 110.0932 estimate D2E/DX2 ! ! A22 A(15,13,27) 107.7016 estimate D2E/DX2 ! ! A23 A(15,13,28) 108.1423 estimate D2E/DX2 ! ! A24 A(27,13,28) 108.2301 estimate D2E/DX2 ! ! A25 A(7,14,11) 109.1297 estimate D2E/DX2 ! ! A26 A(7,14,16) 104.5008 estimate D2E/DX2 ! ! A27 A(7,14,29) 105.4662 estimate D2E/DX2 ! ! A28 A(11,14,16) 120.5881 estimate D2E/DX2 ! ! A29 A(11,14,29) 111.0817 estimate D2E/DX2 ! ! A30 A(16,14,29) 104.9344 estimate D2E/DX2 ! ! A31 A(7,15,13) 112.1049 estimate D2E/DX2 ! ! A32 A(7,15,17) 102.2584 estimate D2E/DX2 ! ! A33 A(7,15,30) 109.3282 estimate D2E/DX2 ! ! A34 A(13,15,17) 114.7339 estimate D2E/DX2 ! ! A35 A(13,15,30) 107.9582 estimate D2E/DX2 ! ! A36 A(17,15,30) 110.3249 estimate D2E/DX2 ! ! A37 A(5,16,14) 112.8253 estimate D2E/DX2 ! ! A38 A(5,16,17) 113.6381 estimate D2E/DX2 ! ! A39 A(5,16,31) 104.8305 estimate D2E/DX2 ! ! A40 A(14,16,17) 103.5645 estimate D2E/DX2 ! ! A41 A(14,16,31) 113.2074 estimate D2E/DX2 ! ! A42 A(17,16,31) 108.9563 estimate D2E/DX2 ! ! A43 A(6,17,15) 111.588 estimate D2E/DX2 ! ! A44 A(6,17,16) 115.2479 estimate D2E/DX2 ! ! A45 A(6,17,32) 106.7524 estimate D2E/DX2 ! ! A46 A(15,17,16) 104.7043 estimate D2E/DX2 ! ! A47 A(15,17,32) 109.6847 estimate D2E/DX2 ! ! A48 A(16,17,32) 108.8006 estimate D2E/DX2 ! ! A49 A(9,18,11) 125.186 estimate D2E/DX2 ! ! A50 A(9,18,12) 113.9127 estimate D2E/DX2 ! ! A51 A(11,18,12) 120.8885 estimate D2E/DX2 ! ! A52 A(10,19,12) 118.8526 estimate D2E/DX2 ! ! A53 A(10,19,21) 120.9212 estimate D2E/DX2 ! ! A54 A(12,19,21) 120.2255 estimate D2E/DX2 ! ! A55 A(11,20,21) 122.6984 estimate D2E/DX2 ! ! A56 A(11,20,33) 121.5566 estimate D2E/DX2 ! ! A57 A(21,20,33) 115.7383 estimate D2E/DX2 ! ! A58 A(19,21,20) 117.0444 estimate D2E/DX2 ! ! A59 A(19,21,34) 121.6995 estimate D2E/DX2 ! ! A60 A(20,21,34) 121.2547 estimate D2E/DX2 ! ! D1 D(3,1,2,13) 178.1733 estimate D2E/DX2 ! ! D2 D(4,1,2,13) 57.5574 estimate D2E/DX2 ! ! D3 D(8,1,2,13) -62.4919 estimate D2E/DX2 ! ! D4 D(2,1,3,23) -66.2568 estimate D2E/DX2 ! ! D5 D(4,1,3,23) 55.3591 estimate D2E/DX2 ! ! D6 D(8,1,3,23) 172.6019 estimate D2E/DX2 ! ! D7 D(2,1,4,22) -170.244 estimate D2E/DX2 ! ! D8 D(3,1,4,22) 67.901 estimate D2E/DX2 ! ! D9 D(8,1,4,22) -48.8469 estimate D2E/DX2 ! ! D10 D(1,2,13,15) -177.9288 estimate D2E/DX2 ! ! D11 D(1,2,13,27) 61.9732 estimate D2E/DX2 ! ! D12 D(1,2,13,28) -57.2631 estimate D2E/DX2 ! ! D13 D(24,5,16,14) 68.188 estimate D2E/DX2 ! ! D14 D(24,5,16,17) -174.2967 estimate D2E/DX2 ! ! D15 D(24,5,16,31) -55.4343 estimate D2E/DX2 ! ! D16 D(25,6,17,15) -175.2274 estimate D2E/DX2 ! ! D17 D(25,6,17,16) 65.5364 estimate D2E/DX2 ! ! D18 D(25,6,17,32) -55.3982 estimate D2E/DX2 ! ! D19 D(15,7,14,11) -168.4138 estimate D2E/DX2 ! ! D20 D(15,7,14,16) -38.1704 estimate D2E/DX2 ! ! D21 D(15,7,14,29) 72.1798 estimate D2E/DX2 ! ! D22 D(14,7,15,13) 166.3443 estimate D2E/DX2 ! ! D23 D(14,7,15,17) 42.951 estimate D2E/DX2 ! ! D24 D(14,7,15,30) -73.9781 estimate D2E/DX2 ! ! D25 D(18,11,14,7) 70.6823 estimate D2E/DX2 ! ! D26 D(18,11,14,16) -50.1753 estimate D2E/DX2 ! ! D27 D(18,11,14,29) -173.4547 estimate D2E/DX2 ! ! D28 D(20,11,14,7) -106.0687 estimate D2E/DX2 ! ! D29 D(20,11,14,16) 133.0737 estimate D2E/DX2 ! ! D30 D(20,11,14,29) 9.7942 estimate D2E/DX2 ! ! D31 D(14,11,18,9) -2.8042 estimate D2E/DX2 ! ! D32 D(14,11,18,12) 178.5809 estimate D2E/DX2 ! ! D33 D(20,11,18,9) 174.0257 estimate D2E/DX2 ! ! D34 D(20,11,18,12) -4.5891 estimate D2E/DX2 ! ! D35 D(14,11,20,21) 179.1552 estimate D2E/DX2 ! ! D36 D(14,11,20,33) 0.1401 estimate D2E/DX2 ! ! D37 D(18,11,20,21) 2.2183 estimate D2E/DX2 ! ! D38 D(18,11,20,33) -176.7968 estimate D2E/DX2 ! ! D39 D(19,12,18,9) -174.6804 estimate D2E/DX2 ! ! D40 D(19,12,18,11) 4.0813 estimate D2E/DX2 ! ! D41 D(26,12,18,9) 4.7004 estimate D2E/DX2 ! ! D42 D(26,12,18,11) -176.5379 estimate D2E/DX2 ! ! D43 D(18,12,19,10) 178.762 estimate D2E/DX2 ! ! D44 D(18,12,19,21) -0.9552 estimate D2E/DX2 ! ! D45 D(26,12,19,10) -0.6209 estimate D2E/DX2 ! ! D46 D(26,12,19,21) 179.6619 estimate D2E/DX2 ! ! D47 D(2,13,15,7) 61.1979 estimate D2E/DX2 ! ! D48 D(2,13,15,17) 177.2645 estimate D2E/DX2 ! ! D49 D(2,13,15,30) -59.2778 estimate D2E/DX2 ! ! D50 D(27,13,15,7) -177.3363 estimate D2E/DX2 ! ! D51 D(27,13,15,17) -61.2697 estimate D2E/DX2 ! ! D52 D(27,13,15,30) 62.1879 estimate D2E/DX2 ! ! D53 D(28,13,15,7) -60.5834 estimate D2E/DX2 ! ! D54 D(28,13,15,17) 55.4832 estimate D2E/DX2 ! ! D55 D(28,13,15,30) 178.9408 estimate D2E/DX2 ! ! D56 D(7,14,16,5) 140.0904 estimate D2E/DX2 ! ! D57 D(7,14,16,17) 16.7883 estimate D2E/DX2 ! ! D58 D(7,14,16,31) -101.0536 estimate D2E/DX2 ! ! D59 D(11,14,16,5) -96.8105 estimate D2E/DX2 ! ! D60 D(11,14,16,17) 139.8874 estimate D2E/DX2 ! ! D61 D(11,14,16,31) 22.0455 estimate D2E/DX2 ! ! D62 D(29,14,16,5) 29.3547 estimate D2E/DX2 ! ! D63 D(29,14,16,17) -93.9474 estimate D2E/DX2 ! ! D64 D(29,14,16,31) 148.2107 estimate D2E/DX2 ! ! D65 D(7,15,17,6) -155.3003 estimate D2E/DX2 ! ! D66 D(7,15,17,16) -29.9845 estimate D2E/DX2 ! ! D67 D(7,15,17,32) 86.615 estimate D2E/DX2 ! ! D68 D(13,15,17,6) 83.0941 estimate D2E/DX2 ! ! D69 D(13,15,17,16) -151.5902 estimate D2E/DX2 ! ! D70 D(13,15,17,32) -34.9907 estimate D2E/DX2 ! ! D71 D(30,15,17,6) -39.0898 estimate D2E/DX2 ! ! D72 D(30,15,17,16) 86.226 estimate D2E/DX2 ! ! D73 D(30,15,17,32) -157.1745 estimate D2E/DX2 ! ! D74 D(5,16,17,6) 8.1969 estimate D2E/DX2 ! ! D75 D(5,16,17,15) -114.7813 estimate D2E/DX2 ! ! D76 D(5,16,17,32) 128.011 estimate D2E/DX2 ! ! D77 D(14,16,17,6) 130.9624 estimate D2E/DX2 ! ! D78 D(14,16,17,15) 7.9842 estimate D2E/DX2 ! ! D79 D(14,16,17,32) -109.2235 estimate D2E/DX2 ! ! D80 D(31,16,17,6) -108.2749 estimate D2E/DX2 ! ! D81 D(31,16,17,15) 128.7469 estimate D2E/DX2 ! ! D82 D(31,16,17,32) 11.5392 estimate D2E/DX2 ! ! D83 D(10,19,21,20) 178.8967 estimate D2E/DX2 ! ! D84 D(10,19,21,34) -1.5296 estimate D2E/DX2 ! ! D85 D(12,19,21,20) -1.392 estimate D2E/DX2 ! ! D86 D(12,19,21,34) 178.1816 estimate D2E/DX2 ! ! D87 D(11,20,21,19) 0.6991 estimate D2E/DX2 ! ! D88 D(11,20,21,34) -178.8765 estimate D2E/DX2 ! ! D89 D(33,20,21,19) 179.7675 estimate D2E/DX2 ! ! D90 D(33,20,21,34) 0.1918 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Number of steps in this run= 195 maximum allowed number of steps= 204. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.459063 0.000000 3 O 1.441078 2.387891 0.000000 4 O 1.442119 2.383096 2.343727 0.000000 5 O 7.277541 5.843646 8.101518 7.769794 0.000000 6 O 5.687417 4.447072 6.786724 6.224866 2.734287 7 O 4.274688 2.909844 4.920436 4.665578 3.543759 8 O 1.441289 2.385406 2.326373 2.338676 7.810828 9 O 6.552657 5.472082 7.298852 6.305755 4.248268 10 O 9.434119 8.437394 9.604414 9.311059 6.909928 11 N 6.471146 5.183580 6.934721 6.687652 3.414705 12 N 7.828718 6.762445 8.256502 7.664194 5.237934 13 C 2.516651 1.341986 3.688313 3.029547 4.896805 14 C 5.685113 4.282554 6.291372 6.088944 2.485268 15 C 3.829336 2.404357 4.727982 4.414521 3.448333 16 C 6.191329 4.791619 7.063533 6.529581 1.426678 17 C 5.108305 3.783059 6.162720 5.481788 2.490224 18 C 6.832171 5.673049 7.386513 6.763694 4.132926 19 C 8.424426 7.350942 8.663596 8.387024 5.766160 20 C 7.177244 5.927214 7.404702 7.505022 4.186571 21 C 8.137309 6.989907 8.268669 8.329802 5.339793 22 H 2.036567 3.200091 2.683600 0.878851 8.615449 23 H 2.035216 2.720395 0.880122 2.607234 8.185969 24 H 7.969815 6.529391 8.723930 8.405081 0.980382 25 H 6.509308 5.304524 7.665406 6.917403 2.723518 26 H 8.259178 7.273974 8.740465 7.941132 5.848570 27 H 2.846363 2.002237 4.110090 3.464759 5.158477 28 H 2.816803 2.002243 4.078600 2.769775 5.187259 29 H 5.937666 4.506542 6.406743 6.568415 2.479213 30 H 4.068484 2.656506 4.780550 4.949366 3.520271 31 H 6.761013 5.440179 7.699010 6.886443 2.006011 32 H 5.126490 3.970032 6.313151 5.222028 3.250226 33 H 7.197645 5.924899 7.325725 7.706658 4.221014 34 H 8.761037 7.644091 8.759358 9.023644 6.044651 6 7 8 9 10 6 O 0.000000 7 O 3.567521 0.000000 8 O 5.813223 5.251946 0.000000 9 O 5.127451 3.089340 7.610075 0.000000 10 O 8.739533 5.972186 10.738450 4.305694 0.000000 11 N 4.918728 2.332712 7.551762 2.281042 3.919182 12 N 6.775237 4.202546 9.044830 2.128513 2.180396 13 C 3.266440 2.472406 3.068033 4.799513 8.265367 14 C 3.586215 1.435736 6.588953 2.834509 5.346412 15 C 2.458476 1.432339 4.460284 4.064109 7.349264 16 C 2.512257 2.366253 6.856892 3.061408 6.289625 17 C 1.426024 2.319564 5.570418 3.774304 7.460761 18 C 5.475058 3.002840 7.964711 1.223782 3.392396 19 C 7.543040 4.789467 9.685635 3.349742 1.223058 20 C 5.944801 3.264975 8.309365 3.450954 3.442709 21 C 7.207716 4.423129 9.359801 3.904679 2.250861 22 H 6.975916 5.540006 2.566399 7.050037 10.018942 23 H 7.135294 4.837452 3.151585 7.059475 9.044340 24 H 3.695766 3.966832 8.608622 4.151096 6.314169 25 H 0.980245 4.222086 6.618622 5.223837 8.928548 26 H 7.275448 4.848511 9.475669 2.289793 2.365255 27 H 3.003060 3.386194 2.849017 5.644571 9.259476 28 H 3.657327 2.716141 3.475042 4.316397 8.034893 29 H 3.730790 2.028587 6.758649 3.901986 5.827559 30 H 2.590165 2.073010 4.546675 4.945733 7.839465 31 H 3.141156 2.995450 7.468581 2.490623 5.995081 32 H 2.032783 2.787991 5.584202 3.522876 7.590522 33 H 5.964036 3.448276 8.266716 4.302667 4.234384 34 H 7.985759 5.199176 9.992273 4.898330 2.522648 11 12 13 14 15 11 N 0.000000 12 N 2.313600 0.000000 13 C 4.764937 6.381809 0.000000 14 C 1.427280 3.637267 3.706075 0.000000 15 C 3.570500 5.493131 1.547082 2.314318 0.000000 16 C 2.591524 4.386010 3.821177 1.555456 2.449127 17 C 3.687147 5.453482 2.604434 2.438000 1.545551 18 C 1.344888 1.314747 5.174715 2.436393 4.221410 19 C 2.696761 1.308904 7.129280 4.123817 6.152840 20 C 1.344682 2.636423 5.730820 2.398112 4.521043 21 C 2.364193 2.316609 6.864510 3.657691 5.759387 22 H 7.530747 8.405179 3.838721 6.960499 5.267432 23 H 6.655564 7.830980 4.020510 6.180877 4.904308 24 H 3.205763 4.806644 5.647212 2.675583 4.170503 25 H 5.257554 6.929313 4.054209 4.046218 3.276719 26 H 3.153769 0.936196 6.848783 4.383034 6.080988 27 H 5.637610 7.330043 1.094955 4.447619 2.150008 28 H 4.790917 6.063991 1.094792 3.932678 2.155647 29 H 2.092425 4.403156 4.078673 1.100512 2.603388 30 H 4.007166 6.143419 2.155380 2.671070 1.097715 31 H 2.754155 3.989033 4.403622 2.224640 3.239950 32 H 4.089264 5.468760 2.688077 3.086102 2.174242 33 H 2.049907 3.631488 5.824240 2.603938 4.557800 34 H 3.263389 3.222895 7.624320 4.448198 6.512740 16 17 18 19 20 16 C 0.000000 17 C 1.547640 0.000000 18 C 3.136749 4.141756 0.000000 19 C 5.108093 6.271651 2.292660 0.000000 20 C 3.690724 4.825690 2.295342 2.313133 0.000000 21 C 4.851954 6.034706 2.688866 1.362874 1.349375 22 H 7.371898 6.287939 7.550174 9.138287 8.341759 23 H 7.105748 6.365697 7.067352 8.165390 7.032183 24 H 1.928827 3.297422 3.869552 5.233987 3.820396 25 H 2.691449 1.929989 5.668997 7.766819 6.337340 26 H 4.951585 5.944353 1.951504 1.942874 3.572523 27 H 4.272778 2.834610 6.081260 8.103126 6.618646 28 H 3.946611 2.796823 4.908403 6.955415 5.885329 29 H 2.124354 2.909198 3.340432 4.623336 2.501660 30 H 2.911788 2.184559 4.906445 6.629822 4.715940 31 H 1.091544 2.164301 2.825885 4.892319 3.962473 32 H 2.164707 1.094826 4.198449 6.458748 5.355823 33 H 3.936575 4.994705 3.214130 3.197528 0.996032 34 H 5.686024 6.870408 3.683831 2.067341 2.050701 21 22 23 24 25 21 C 0.000000 22 H 9.124610 0.000000 23 H 7.789769 2.970216 0.000000 24 H 4.830978 9.259659 8.726189 0.000000 25 H 7.538030 7.642893 8.001873 3.610361 0.000000 26 H 3.159010 8.631791 8.309011 5.419206 7.352255 27 H 7.809065 4.146764 4.623809 6.015566 3.784135 28 H 6.902612 3.536939 4.320223 5.866052 4.255162 29 H 3.849534 7.447112 6.324122 2.689001 4.288671 30 H 6.023889 5.785574 5.011667 4.280876 3.523949 31 H 4.917664 7.693908 7.702130 2.171852 3.032343 32 H 6.444178 5.968497 6.518034 3.946814 2.204213 33 H 1.995046 8.554574 6.982586 3.917666 6.439358 34 H 0.995387 9.809042 8.239620 5.501310 8.348677 26 27 28 29 30 26 H 0.000000 27 H 7.785787 0.000000 28 H 6.396135 1.774124 0.000000 29 H 5.231820 4.710163 4.555332 0.000000 30 H 6.825746 2.466508 3.049946 2.483761 0.000000 31 H 4.389049 4.880088 4.265370 3.016608 3.892623 32 H 5.800663 2.908756 2.454007 3.793875 3.057477 33 H 4.567595 6.649954 6.155460 2.267528 4.516241 34 H 3.992853 8.564464 7.735823 4.453412 6.661237 31 32 33 34 31 H 0.000000 32 H 2.264634 0.000000 33 H 4.429592 5.688058 0.000000 34 H 5.824680 7.349768 2.298831 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.014692 -1.119662 -0.070276 2 8 0 2.816464 -0.347483 -0.381493 3 8 0 4.208300 -2.175653 -1.031579 4 8 0 3.911043 -1.702770 1.244619 5 8 0 -1.735784 3.310933 -0.584543 6 8 0 0.881757 3.622319 0.141985 7 8 0 -0.039272 0.209395 -0.338495 8 8 0 5.184692 -0.278672 -0.104145 9 8 0 -2.159302 -0.120282 1.884299 10 8 0 -5.305688 -2.549178 0.229090 11 7 0 -2.358032 -0.040764 -0.386678 12 7 0 -3.736805 -1.256752 1.017993 13 6 0 2.300487 0.684523 0.303824 14 6 0 -1.282947 0.867584 -0.623800 15 6 0 0.985627 1.209804 -0.319624 16 6 0 -1.198200 2.213374 0.151513 17 6 0 0.310330 2.356646 0.466158 18 6 0 -2.721600 -0.439394 0.845246 19 6 0 -4.383693 -1.777126 0.006076 20 6 0 -3.012967 -0.586090 -1.426797 21 6 0 -4.026168 -1.463593 -1.271147 22 1 0 4.605377 -2.088237 1.621043 23 1 0 3.638022 -2.844002 -1.083625 24 1 0 -2.699553 3.137367 -0.631144 25 1 0 0.444294 4.262097 0.742144 26 1 0 -4.000900 -1.481036 1.887714 27 1 0 3.013534 1.515183 0.326031 28 1 0 2.092281 0.384199 1.335825 29 1 0 -1.229235 1.148605 -1.686471 30 1 0 1.201933 1.527783 -1.347768 31 1 0 -1.756818 2.205466 1.089249 32 1 0 0.462494 2.207449 1.540044 33 1 0 -2.765460 -0.373672 -2.367913 34 1 0 -4.485372 -1.866905 -2.056810 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4270788 0.1442984 0.1188628 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1999.5536928121 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.54067904 A.U. after 15 cycles Convg = 0.7824D-08 -V/T = 2.0053 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.19871 -19.19170 -19.19016 -19.18396 -19.17668 Alpha occ. eigenvalues -- -19.17479 -19.16392 -19.12809 -19.10856 -19.03581 Alpha occ. eigenvalues -- -14.43633 -14.39350 -10.34364 -10.31222 -10.28798 Alpha occ. eigenvalues -- -10.26943 -10.26319 -10.26287 -10.26184 -10.26132 Alpha occ. eigenvalues -- -10.19955 -6.66026 -4.82407 -4.82326 -4.81969 Alpha occ. eigenvalues -- -1.18055 -1.12077 -1.11125 -1.10234 -1.07828 Alpha occ. eigenvalues -- -1.04902 -1.04549 -1.02909 -1.01401 -0.96343 Alpha occ. eigenvalues -- -0.92248 -0.83627 -0.80113 -0.78169 -0.75327 Alpha occ. eigenvalues -- -0.72995 -0.68928 -0.67042 -0.65374 -0.64483 Alpha occ. eigenvalues -- -0.62891 -0.61253 -0.59006 -0.57702 -0.56438 Alpha occ. eigenvalues -- -0.55180 -0.52744 -0.51948 -0.50638 -0.50260 Alpha occ. eigenvalues -- -0.49049 -0.48124 -0.47625 -0.47467 -0.46585 Alpha occ. eigenvalues -- -0.45323 -0.43624 -0.43472 -0.41851 -0.41621 Alpha occ. eigenvalues -- -0.41012 -0.40433 -0.38769 -0.38453 -0.38007 Alpha occ. eigenvalues -- -0.37259 -0.36810 -0.35046 -0.33130 -0.31379 Alpha occ. eigenvalues -- -0.30111 -0.29623 -0.28661 -0.28364 -0.27924 Alpha occ. eigenvalues -- -0.25677 -0.25216 -0.24559 -0.23803 Alpha virt. eigenvalues -- -0.05235 -0.00044 0.02710 0.05155 0.06496 Alpha virt. eigenvalues -- 0.07496 0.08162 0.09020 0.10052 0.11300 Alpha virt. eigenvalues -- 0.12344 0.12536 0.12905 0.13465 0.14926 Alpha virt. eigenvalues -- 0.15371 0.15800 0.17000 0.18119 0.18994 Alpha virt. eigenvalues -- 0.19269 0.20317 0.21311 0.22845 0.23669 Alpha virt. eigenvalues -- 0.24532 0.25448 0.25903 0.26665 0.27687 Alpha virt. eigenvalues -- 0.28337 0.28712 0.32815 0.33252 0.34393 Alpha virt. eigenvalues -- 0.35577 0.36725 0.38607 0.40224 0.40402 Alpha virt. eigenvalues -- 0.44854 0.45109 0.48212 0.49513 0.50778 Alpha virt. eigenvalues -- 0.51400 0.53140 0.53874 0.55545 0.56028 Alpha virt. eigenvalues -- 0.56630 0.57942 0.58738 0.58778 0.61063 Alpha virt. eigenvalues -- 0.61693 0.62462 0.62846 0.63790 0.65047 Alpha virt. eigenvalues -- 0.66699 0.68088 0.69637 0.69729 0.70500 Alpha virt. eigenvalues -- 0.71779 0.73521 0.75276 0.77670 0.78440 Alpha virt. eigenvalues -- 0.78833 0.79748 0.79925 0.80422 0.81555 Alpha virt. eigenvalues -- 0.82504 0.82998 0.83544 0.85298 0.85530 Alpha virt. eigenvalues -- 0.86908 0.87199 0.87668 0.89086 0.90273 Alpha virt. eigenvalues -- 0.90451 0.91097 0.92934 0.93087 0.94500 Alpha virt. eigenvalues -- 0.94917 0.95993 0.96665 0.97172 0.98303 Alpha virt. eigenvalues -- 0.98965 0.99716 1.01080 1.02866 1.03178 Alpha virt. eigenvalues -- 1.03762 1.05314 1.06488 1.07013 1.08139 Alpha virt. eigenvalues -- 1.08204 1.09964 1.11010 1.12154 1.13628 Alpha virt. eigenvalues -- 1.14020 1.15562 1.17355 1.17746 1.18825 Alpha virt. eigenvalues -- 1.20750 1.22588 1.23412 1.25268 1.26318 Alpha virt. eigenvalues -- 1.28065 1.29734 1.31029 1.33537 1.34104 Alpha virt. eigenvalues -- 1.34604 1.36092 1.36632 1.39207 1.39875 Alpha virt. eigenvalues -- 1.40741 1.41513 1.41658 1.42335 1.42907 Alpha virt. eigenvalues -- 1.43437 1.48745 1.52103 1.53135 1.54176 Alpha virt. eigenvalues -- 1.55551 1.57433 1.58685 1.61386 1.63077 Alpha virt. eigenvalues -- 1.65302 1.66421 1.68276 1.69178 1.71618 Alpha virt. eigenvalues -- 1.72791 1.74181 1.74939 1.76133 1.76701 Alpha virt. eigenvalues -- 1.79657 1.80210 1.81244 1.81462 1.82004 Alpha virt. eigenvalues -- 1.82827 1.83092 1.84719 1.86127 1.87452 Alpha virt. eigenvalues -- 1.88971 1.89434 1.90277 1.90758 1.91727 Alpha virt. eigenvalues -- 1.93168 1.94488 1.96789 1.98109 1.99006 Alpha virt. eigenvalues -- 2.01017 2.01320 2.02313 2.03311 2.04432 Alpha virt. eigenvalues -- 2.05428 2.08052 2.08849 2.10539 2.12288 Alpha virt. eigenvalues -- 2.13269 2.17028 2.18540 2.19129 2.22494 Alpha virt. eigenvalues -- 2.23105 2.25341 2.26155 2.27302 2.27610 Alpha virt. eigenvalues -- 2.28638 2.29584 2.32303 2.33702 2.34091 Alpha virt. eigenvalues -- 2.37716 2.39807 2.41319 2.41794 2.44237 Alpha virt. eigenvalues -- 2.46085 2.48180 2.49620 2.50373 2.53565 Alpha virt. eigenvalues -- 2.55876 2.57235 2.59877 2.60839 2.62563 Alpha virt. eigenvalues -- 2.64488 2.66469 2.69249 2.70248 2.71644 Alpha virt. eigenvalues -- 2.72389 2.74059 2.76204 2.78682 2.80746 Alpha virt. eigenvalues -- 2.82287 2.83054 2.85205 2.90657 2.91938 Alpha virt. eigenvalues -- 2.92579 2.92909 2.97893 3.00199 3.02182 Alpha virt. eigenvalues -- 3.06043 3.09452 3.21028 3.31505 3.44060 Alpha virt. eigenvalues -- 3.60351 3.66753 3.70103 3.83553 3.93271 Alpha virt. eigenvalues -- 3.99106 3.99703 4.01505 4.04960 4.07671 Alpha virt. eigenvalues -- 4.13777 4.18498 4.22362 4.27445 4.34727 Alpha virt. eigenvalues -- 4.40728 4.46398 4.57597 4.66370 4.73454 Alpha virt. eigenvalues -- 4.79108 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 0.800096 2 O -0.369526 3 O -0.479536 4 O -0.524618 5 O -0.618673 6 O -0.615356 7 O -0.505323 8 O -0.585703 9 O -0.538191 10 O -0.539296 11 N -0.502124 12 N -0.609603 13 C -0.054879 14 C 0.253061 15 C 0.111765 16 C 0.056853 17 C 0.097560 18 C 0.780138 19 C 0.609041 20 C 0.106362 21 C -0.227720 22 H 0.447897 23 H 0.426884 24 H 0.396271 25 H 0.404007 26 H 0.351063 27 H 0.193336 28 H 0.160740 29 H 0.163217 30 H 0.156603 31 H 0.168107 32 H 0.150142 33 H 0.180032 34 H 0.157371 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 0.800096 2 O -0.369526 3 O -0.052652 4 O -0.076721 5 O -0.222402 6 O -0.211348 7 O -0.505323 8 O -0.585703 9 O -0.538191 10 O -0.539296 11 N -0.502124 12 N -0.258541 13 C 0.299197 14 C 0.416279 15 C 0.268368 16 C 0.224960 17 C 0.247702 18 C 0.780138 19 C 0.609041 20 C 0.286393 21 C -0.070349 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8596.6693 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4086 Y= -0.5007 Z= -0.1860 Tot= 3.4502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Internal Forces: Max 0.193447960 RMS 0.032500391 Step number 1 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00290 0.01009 0.01331 0.01339 Eigenvalues --- 0.01348 0.01990 0.02459 0.02471 0.02563 Eigenvalues --- 0.02606 0.02663 0.02666 0.02744 0.02804 Eigenvalues --- 0.02860 0.02979 0.03458 0.04108 0.04416 Eigenvalues --- 0.04890 0.04935 0.04983 0.05267 0.05277 Eigenvalues --- 0.05501 0.05515 0.05644 0.06050 0.06143 Eigenvalues --- 0.06382 0.07999 0.09109 0.10770 0.11758 Eigenvalues --- 0.12983 0.13521 0.14054 0.14993 0.15324 Eigenvalues --- 0.15809 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.17030 0.19675 Eigenvalues --- 0.20097 0.22102 0.22378 0.22573 0.22677 Eigenvalues --- 0.23465 0.24591 0.24959 0.24994 0.25000 Eigenvalues --- 0.25000 0.25728 0.26801 0.27677 0.27901 Eigenvalues --- 0.33626 0.33936 0.34246 0.34261 0.34265 Eigenvalues --- 0.34635 0.37945 0.38181 0.41383 0.41470 Eigenvalues --- 0.41566 0.48393 0.48509 0.48860 0.50955 Eigenvalues --- 0.51311 0.51337 0.54354 0.55831 0.56762 Eigenvalues --- 0.60925 0.61210 0.63495 0.76922 0.77347 Eigenvalues --- 0.92004 0.93727 0.94041 0.99546 0.99937 Eigenvalues --- 1.000361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Quadratic step=1.221D+00 exceeds max=3.000D-01 adjusted using Lamda=-7.646D-01. Angle between NR and scaled steps= 47.45 degrees. Angle between quadratic step and forces= 11.30 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03584507 RMS(Int)= 0.00037245 Iteration 2 RMS(Cart)= 0.00082958 RMS(Int)= 0.00008835 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00008835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75723 0.14546 0.00000 0.08635 0.08635 2.84357 R2 2.72324 0.19155 0.00000 0.10853 0.10853 2.83177 R3 2.72521 0.19345 0.00000 0.10991 0.10991 2.83512 R4 2.72364 0.07156 0.00000 0.04057 0.04057 2.76421 R5 2.53599 0.06461 0.00000 0.04850 0.04850 2.58449 R6 1.66319 0.12048 0.00000 0.07855 0.07855 1.74174 R7 1.66079 0.11618 0.00000 0.07554 0.07554 1.73632 R8 2.69603 0.00124 0.00000 0.00105 0.00105 2.69708 R9 1.85265 -0.00977 0.00000 -0.00765 -0.00765 1.84501 R10 2.69480 -0.00474 0.00000 -0.00402 -0.00402 2.69078 R11 1.85239 -0.00965 0.00000 -0.00755 -0.00755 1.84485 R12 2.71315 -0.00360 0.00000 -0.00323 -0.00323 2.70992 R13 2.70673 -0.00228 0.00000 -0.00216 -0.00215 2.70458 R14 2.31261 0.02316 0.00000 0.01361 0.01361 2.32622 R15 2.31125 0.03308 0.00000 0.01940 0.01940 2.33065 R16 2.69717 0.00959 0.00000 0.00814 0.00814 2.70531 R17 2.54147 0.04876 0.00000 0.03666 0.03664 2.57811 R18 2.54108 0.04696 0.00000 0.03405 0.03397 2.57505 R19 2.48451 0.07938 0.00000 0.05796 0.05803 2.54254 R20 2.47347 0.09256 0.00000 0.06682 0.06690 2.54037 R21 1.76915 0.08554 0.00000 0.06227 0.06227 1.83142 R22 2.92356 -0.01659 0.00000 -0.01590 -0.01590 2.90766 R23 2.06917 0.00201 0.00000 0.00182 0.00182 2.07098 R24 2.06886 0.00317 0.00000 0.00286 0.00286 2.07172 R25 2.93939 -0.00306 0.00000 -0.00283 -0.00284 2.93655 R26 2.07967 -0.00089 0.00000 -0.00081 -0.00081 2.07886 R27 2.92067 -0.00716 0.00000 -0.00685 -0.00685 2.91382 R28 2.07438 0.00292 0.00000 0.00265 0.00265 2.07703 R29 2.92462 -0.00217 0.00000 -0.00183 -0.00184 2.92278 R30 2.06272 0.00164 0.00000 0.00148 0.00148 2.06419 R31 2.06892 0.00240 0.00000 0.00217 0.00217 2.07109 R32 2.57546 0.08171 0.00000 0.06363 0.06364 2.63910 R33 2.54995 0.01462 0.00000 0.00989 0.00982 2.55977 R34 1.88223 0.08038 0.00000 0.06438 0.06438 1.94661 R35 1.88101 0.07694 0.00000 0.06157 0.06157 1.94258 A1 1.93462 -0.02375 0.00000 -0.02588 -0.02621 1.90841 A2 1.92778 -0.02870 0.00000 -0.03078 -0.03108 1.89670 A3 1.93140 0.01616 0.00000 0.01741 0.01765 1.94904 A4 1.89820 0.00457 0.00000 0.00319 0.00249 1.90069 A5 1.87847 0.01399 0.00000 0.01613 0.01607 1.89453 A6 1.89199 0.01963 0.00000 0.02198 0.02195 1.91394 A7 2.23168 0.00188 0.00000 0.00186 0.00186 2.23353 A8 2.10465 0.01033 0.00000 0.01117 0.01117 2.11582 A9 2.10725 -0.00337 0.00000 -0.00365 -0.00365 2.10360 A10 1.83252 0.00581 0.00000 0.00629 0.00629 1.83881 A11 1.83513 0.00806 0.00000 0.00872 0.00872 1.84385 A12 1.87785 -0.00928 0.00000 -0.00989 -0.00988 1.86797 A13 2.14652 -0.02135 0.00000 -0.01998 -0.01993 2.12659 A14 2.09031 -0.00214 0.00000 -0.00106 -0.00101 2.08930 A15 2.04504 0.02347 0.00000 0.02101 0.02091 2.06595 A16 2.12610 0.02089 0.00000 0.02427 0.02442 2.15053 A17 2.08154 -0.01401 0.00000 -0.01599 -0.01606 2.06547 A18 2.07550 -0.00688 0.00000 -0.00829 -0.00836 2.06714 A19 1.96285 -0.00910 0.00000 -0.00928 -0.00928 1.95357 A20 1.92130 0.00293 0.00000 0.00290 0.00289 1.92419 A21 1.92149 0.00401 0.00000 0.00426 0.00426 1.92575 A22 1.87975 0.00084 0.00000 0.00061 0.00061 1.88036 A23 1.88744 0.00218 0.00000 0.00220 0.00220 1.88964 A24 1.88897 -0.00069 0.00000 -0.00053 -0.00053 1.88844 A25 1.90467 -0.00016 0.00000 -0.00007 -0.00006 1.90462 A26 1.82388 0.00513 0.00000 0.00552 0.00551 1.82940 A27 1.84073 0.00293 0.00000 0.00382 0.00380 1.84453 A28 2.10466 -0.00635 0.00000 -0.00698 -0.00698 2.09767 A29 1.93874 -0.00397 0.00000 -0.00507 -0.00507 1.93367 A30 1.83145 0.00407 0.00000 0.00472 0.00469 1.83614 A31 1.95660 -0.00671 0.00000 -0.00722 -0.00722 1.94938 A32 1.78475 0.00670 0.00000 0.00704 0.00703 1.79178 A33 1.90814 0.00120 0.00000 0.00147 0.00147 1.90961 A34 2.00248 -0.00326 0.00000 -0.00344 -0.00344 1.99904 A35 1.88423 0.00427 0.00000 0.00462 0.00463 1.88885 A36 1.92553 -0.00221 0.00000 -0.00248 -0.00248 1.92305 A37 1.96917 0.00133 0.00000 0.00117 0.00114 1.97032 A38 1.98336 -0.00608 0.00000 -0.00698 -0.00698 1.97638 A39 1.82964 0.00683 0.00000 0.00846 0.00847 1.83810 A40 1.80754 -0.00237 0.00000 -0.00262 -0.00264 1.80491 A41 1.97584 -0.00218 0.00000 -0.00263 -0.00263 1.97321 A42 1.90165 0.00208 0.00000 0.00213 0.00213 1.90378 A43 1.94758 -0.00177 0.00000 -0.00238 -0.00238 1.94520 A44 2.01145 0.00121 0.00000 0.00125 0.00124 2.01269 A45 1.86318 0.00502 0.00000 0.00631 0.00631 1.86949 A46 1.82744 -0.00277 0.00000 -0.00286 -0.00286 1.82457 A47 1.91436 -0.00112 0.00000 -0.00144 -0.00144 1.91292 A48 1.89893 -0.00084 0.00000 -0.00122 -0.00123 1.89770 A49 2.18491 -0.01757 0.00000 -0.01786 -0.01789 2.16702 A50 1.98815 0.05035 0.00000 0.04908 0.04905 2.03720 A51 2.10990 -0.03274 0.00000 -0.03117 -0.03111 2.07879 A52 2.07437 0.01431 0.00000 0.01323 0.01318 2.08755 A53 2.11047 0.01893 0.00000 0.01779 0.01774 2.12821 A54 2.09833 -0.03324 0.00000 -0.03101 -0.03091 2.06742 A55 2.14149 0.00783 0.00000 0.00446 0.00431 2.14580 A56 2.12156 -0.01930 0.00000 -0.01887 -0.01879 2.10277 A57 2.02001 0.01148 0.00000 0.01442 0.01449 2.03451 A58 2.04281 0.01377 0.00000 0.01241 0.01236 2.05517 A59 2.12406 -0.00977 0.00000 -0.00933 -0.00930 2.11476 A60 2.11629 -0.00399 0.00000 -0.00308 -0.00305 2.11324 D1 3.10971 -0.01295 0.00000 -0.01495 -0.01448 3.09523 D2 1.00457 0.01599 0.00000 0.01849 0.01802 1.02259 D3 -1.09069 -0.00034 0.00000 -0.00023 -0.00023 -1.09092 D4 -1.15640 0.02129 0.00000 0.02356 0.02344 -1.13296 D5 0.96620 -0.02645 0.00000 -0.02901 -0.02901 0.93719 D6 3.01247 0.00683 0.00000 0.00749 0.00761 3.02009 D7 -2.97132 -0.01758 0.00000 -0.01929 -0.01911 -2.99043 D8 1.18510 0.02704 0.00000 0.03017 0.03017 1.21527 D9 -0.85254 -0.00282 0.00000 -0.00277 -0.00295 -0.85549 D10 -3.10544 -0.00097 0.00000 -0.00118 -0.00118 -3.10662 D11 1.08164 0.00198 0.00000 0.00218 0.00219 1.08383 D12 -0.99943 -0.00150 0.00000 -0.00163 -0.00164 -1.00107 D13 1.19011 0.00428 0.00000 0.00515 0.00516 1.19526 D14 -3.04205 -0.00211 0.00000 -0.00233 -0.00232 -3.04437 D15 -0.96751 0.00153 0.00000 0.00194 0.00192 -0.96559 D16 -3.05830 -0.00275 0.00000 -0.00328 -0.00327 -3.06157 D17 1.14383 0.00139 0.00000 0.00141 0.00142 1.14524 D18 -0.96688 -0.00198 0.00000 -0.00243 -0.00244 -0.96932 D19 -2.93938 0.00271 0.00000 0.00284 0.00283 -2.93655 D20 -0.66620 -0.00177 0.00000 -0.00210 -0.00211 -0.66831 D21 1.25977 0.00584 0.00000 0.00672 0.00672 1.26649 D22 2.90326 -0.00117 0.00000 -0.00132 -0.00133 2.90193 D23 0.74964 0.00207 0.00000 0.00220 0.00222 0.75186 D24 -1.29116 0.00071 0.00000 0.00087 0.00086 -1.29030 D25 1.23364 0.00132 0.00000 0.00140 0.00141 1.23505 D26 -0.87572 -0.00084 0.00000 -0.00090 -0.00089 -0.87661 D27 -3.02736 0.00250 0.00000 0.00310 0.00309 -3.02427 D28 -1.85125 0.00115 0.00000 0.00134 0.00135 -1.84990 D29 2.32257 -0.00101 0.00000 -0.00096 -0.00095 2.32162 D30 0.17094 0.00234 0.00000 0.00304 0.00302 0.17396 D31 -0.04894 0.00318 0.00000 0.00395 0.00393 -0.04501 D32 3.11682 0.00060 0.00000 0.00061 0.00063 3.11745 D33 3.03732 0.00261 0.00000 0.00337 0.00335 3.04067 D34 -0.08010 0.00003 0.00000 0.00004 0.00004 -0.08005 D35 3.12685 0.00030 0.00000 0.00030 0.00029 3.12714 D36 0.00245 -0.00057 0.00000 -0.00070 -0.00070 0.00174 D37 0.03872 0.00152 0.00000 0.00152 0.00151 0.04023 D38 -3.08569 0.00066 0.00000 0.00051 0.00052 -3.08517 D39 -3.04875 -0.00206 0.00000 -0.00261 -0.00264 -3.05139 D40 0.07123 -0.00051 0.00000 -0.00038 -0.00036 0.07087 D41 0.08204 -0.00235 0.00000 -0.00297 -0.00300 0.07904 D42 -3.08117 -0.00079 0.00000 -0.00074 -0.00072 -3.08189 D43 3.11999 -0.00015 0.00000 -0.00013 -0.00013 3.11986 D44 -0.01667 -0.00077 0.00000 -0.00078 -0.00078 -0.01745 D45 -0.01084 0.00017 0.00000 0.00028 0.00028 -0.01056 D46 3.13569 -0.00044 0.00000 -0.00037 -0.00038 3.13531 D47 1.06811 0.00067 0.00000 0.00107 0.00106 1.06916 D48 3.09385 0.00234 0.00000 0.00270 0.00270 3.09655 D49 -1.03459 0.00048 0.00000 0.00063 0.00062 -1.03397 D50 -3.09510 -0.00081 0.00000 -0.00070 -0.00071 -3.09581 D51 -1.06936 0.00087 0.00000 0.00092 0.00094 -1.06842 D52 1.08538 -0.00100 0.00000 -0.00115 -0.00114 1.08424 D53 -1.05738 -0.00004 0.00000 0.00015 0.00014 -1.05724 D54 0.96836 0.00163 0.00000 0.00178 0.00179 0.97015 D55 3.12311 -0.00023 0.00000 -0.00029 -0.00029 3.12281 D56 2.44504 -0.00413 0.00000 -0.00503 -0.00503 2.44001 D57 0.29301 0.00412 0.00000 0.00458 0.00459 0.29760 D58 -1.76372 0.00417 0.00000 0.00495 0.00495 -1.75877 D59 -1.68966 -0.00427 0.00000 -0.00515 -0.00515 -1.69482 D60 2.44150 0.00398 0.00000 0.00446 0.00446 2.44596 D61 0.38477 0.00402 0.00000 0.00483 0.00483 0.38959 D62 0.51234 -0.01086 0.00000 -0.01314 -0.01316 0.49918 D63 -1.63969 -0.00261 0.00000 -0.00353 -0.00354 -1.64323 D64 2.58676 -0.00256 0.00000 -0.00316 -0.00318 2.58359 D65 -2.71050 -0.00129 0.00000 -0.00101 -0.00102 -2.71152 D66 -0.52333 -0.00273 0.00000 -0.00282 -0.00283 -0.52616 D67 1.51172 -0.00571 0.00000 -0.00645 -0.00645 1.50527 D68 1.45027 0.00418 0.00000 0.00495 0.00495 1.45521 D69 -2.64575 0.00274 0.00000 0.00313 0.00314 -2.64261 D70 -0.61070 -0.00024 0.00000 -0.00049 -0.00048 -0.61118 D71 -0.68225 0.00264 0.00000 0.00328 0.00327 -0.67897 D72 1.50493 0.00120 0.00000 0.00147 0.00147 1.50639 D73 -2.74321 -0.00178 0.00000 -0.00215 -0.00216 -2.74537 D74 0.14306 -0.00150 0.00000 -0.00171 -0.00172 0.14135 D75 -2.00331 0.00203 0.00000 0.00263 0.00262 -2.00069 D76 2.23421 0.00515 0.00000 0.00635 0.00634 2.24055 D77 2.28573 -0.00491 0.00000 -0.00601 -0.00600 2.27972 D78 0.13935 -0.00139 0.00000 -0.00167 -0.00166 0.13769 D79 -1.90631 0.00174 0.00000 0.00205 0.00205 -1.90426 D80 -1.88975 -0.00773 0.00000 -0.00946 -0.00946 -1.89921 D81 2.24706 -0.00420 0.00000 -0.00512 -0.00512 2.24194 D82 0.20140 -0.00108 0.00000 -0.00140 -0.00140 0.19999 D83 3.12234 -0.00050 0.00000 -0.00049 -0.00049 3.12185 D84 -0.02670 0.00016 0.00000 0.00018 0.00018 -0.02652 D85 -0.02430 0.00011 0.00000 0.00016 0.00016 -0.02413 D86 3.10986 0.00077 0.00000 0.00083 0.00083 3.11068 D87 0.01220 0.00016 0.00000 -0.00003 -0.00004 0.01217 D88 -3.12198 -0.00047 0.00000 -0.00067 -0.00067 -3.12266 D89 3.13753 0.00070 0.00000 0.00061 0.00062 3.13815 D90 0.00335 0.00006 0.00000 -0.00002 -0.00002 0.00333 Item Value Threshold Converged? Maximum Force 0.193448 0.002500 NO RMS Force 0.032500 0.001667 NO Maximum Displacement 0.189678 0.010000 NO RMS Displacement 0.035894 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.504755 0.000000 3 O 1.498509 2.450227 0.000000 4 O 1.500282 2.441456 2.439866 0.000000 5 O 7.316817 5.836602 8.139862 7.799726 0.000000 6 O 5.736960 4.453038 6.856284 6.280634 2.725024 7 O 4.306900 2.898955 4.949192 4.676839 3.544729 8 O 1.462757 2.455532 2.404114 2.422236 7.883791 9 O 6.560206 5.440137 7.315666 6.268100 4.216481 10 O 9.511879 8.487080 9.647955 9.334133 6.966966 11 N 6.501703 5.173768 6.947671 6.684957 3.415503 12 N 7.874493 6.775293 8.285302 7.655950 5.255568 13 C 2.582096 1.367653 3.779869 3.094320 4.876920 14 C 5.715357 4.268527 6.311952 6.098442 2.485389 15 C 3.880068 2.410375 4.789197 4.459873 3.437104 16 C 6.235749 4.790597 7.109756 6.556333 1.427234 17 C 5.159899 3.790460 6.228903 5.525162 2.484172 18 C 6.857781 5.661963 7.406074 6.740522 4.130290 19 C 8.492500 7.388603 8.699877 8.404528 5.812837 20 C 7.210648 5.923557 7.405434 7.508905 4.199086 21 C 8.175353 6.994202 8.268771 8.331515 5.357447 22 H 2.120257 3.299371 2.805274 0.918823 8.686731 23 H 2.127705 2.795115 0.921691 2.715577 8.210870 24 H 8.009821 6.522879 8.757490 8.432044 0.976335 25 H 6.560186 5.312134 7.737738 6.972970 2.718602 26 H 8.322569 7.308556 8.793265 7.940697 5.887542 27 H 2.909729 2.027055 4.212098 3.543576 5.138815 28 H 2.881206 2.028438 4.173614 2.822032 5.170396 29 H 5.967271 4.492207 6.420002 6.586424 2.480576 30 H 4.115941 2.659348 4.834423 5.003602 3.505234 31 H 6.805185 5.440321 7.746808 6.904368 2.013392 32 H 5.178467 3.980676 6.387041 5.259216 3.247660 33 H 7.216654 5.905768 7.306526 7.711388 4.224450 34 H 8.814426 7.666495 8.764246 9.046142 6.084305 6 7 8 9 10 6 O 0.000000 7 O 3.566166 0.000000 8 O 5.896526 5.314027 0.000000 9 O 5.071342 3.065196 7.637480 0.000000 10 O 8.795246 6.035402 10.846410 4.420563 0.000000 11 N 4.914206 2.334778 7.613465 2.294042 3.980135 12 N 6.787648 4.225007 9.119252 2.194336 2.228569 13 C 3.253695 2.458390 3.160451 4.743920 8.316551 14 C 3.578466 1.434026 6.650963 2.818212 5.411658 15 C 2.451719 1.431201 4.541624 4.019528 7.408609 16 C 2.510641 2.368741 6.934336 3.018160 6.345159 17 C 1.423899 2.322346 5.653796 3.720419 7.519811 18 C 5.457788 3.002528 8.017293 1.230984 3.474190 19 C 7.588778 4.841820 9.785047 3.447062 1.233326 20 C 5.953732 3.280200 8.375063 3.494487 3.496027 21 C 7.222670 4.445139 9.429074 3.975099 2.300810 22 H 7.075867 5.589649 2.672306 7.039743 10.058145 23 H 7.204989 4.853946 3.267402 7.065011 9.046917 24 H 3.684078 3.972031 8.681122 4.140534 6.376989 25 H 0.976251 4.225405 6.700316 5.175086 8.990235 26 H 7.305044 4.894506 9.565482 2.373180 2.425187 27 H 2.989219 3.376195 2.948196 5.584342 9.312354 28 H 3.649325 2.703038 3.561729 4.255907 8.082482 29 H 3.727519 2.029660 6.822096 3.888069 5.885645 30 H 2.579815 2.074143 4.626555 4.907323 7.899436 31 H 3.145300 2.994693 7.545716 2.436995 6.041147 32 H 2.036443 2.787506 5.665976 3.458936 7.645801 33 H 5.958292 3.458391 8.314976 4.357897 4.325217 34 H 8.023251 5.245452 10.076453 5.001731 2.586501 11 12 13 14 15 11 N 0.000000 12 N 2.336073 0.000000 13 C 4.751716 6.388355 0.000000 14 C 1.431589 3.662608 3.686241 0.000000 15 C 3.566366 5.509683 1.538668 2.303632 0.000000 16 C 2.588720 4.399000 3.805456 1.553955 2.442783 17 C 3.685588 5.468169 2.591430 2.433526 1.541925 18 C 1.364279 1.345455 5.150649 2.443700 4.210234 19 C 2.747531 1.344307 7.168581 4.178850 6.201284 20 C 1.362657 2.668022 5.732309 2.416571 4.530848 21 C 2.387329 2.355104 6.874501 3.681605 5.776348 22 H 7.560708 8.418311 3.945155 7.007869 5.354806 23 H 6.642419 7.829173 4.119517 6.183380 4.963184 24 H 3.214131 4.833153 5.629347 2.681848 4.160900 25 H 5.259467 6.947821 4.041786 4.044680 3.271125 26 H 3.205476 0.969146 6.873053 4.434172 6.118573 27 H 5.626716 7.337480 1.095916 4.430501 2.143813 28 H 4.776804 6.065343 1.096306 3.914416 2.151034 29 H 2.092289 4.425386 4.064467 1.100083 2.598177 30 H 4.003971 6.162898 2.152508 2.660880 1.099117 31 H 2.745743 3.990234 4.387589 2.222052 3.233822 32 H 4.085647 5.477460 2.674573 3.081009 2.170844 33 H 2.083731 3.697781 5.815181 2.618899 4.555234 34 H 3.315632 3.293768 7.658009 4.496929 6.552685 16 17 18 19 20 16 C 0.000000 17 C 1.546667 0.000000 18 C 3.123588 4.125457 0.000000 19 C 5.153641 6.320618 2.366224 0.000000 20 C 3.703564 4.839639 2.341965 2.355203 0.000000 21 C 4.869980 6.054904 2.748721 1.396551 1.354570 22 H 7.437892 6.372455 7.553909 9.176355 8.376834 23 H 7.139023 6.428157 7.064292 8.162767 6.998904 24 H 1.930867 3.292616 3.880622 5.285728 3.837465 25 H 2.696150 1.931397 5.656982 7.818375 6.352218 26 H 4.984888 5.976395 1.996891 1.996808 3.637060 27 H 4.258895 2.821612 6.057164 8.144645 6.622576 28 H 3.931838 2.786477 4.876893 6.991130 5.887598 29 H 2.126391 2.909812 3.351040 4.670701 2.509534 30 H 2.905234 2.180602 4.902218 6.678782 4.723553 31 H 1.092325 2.165594 2.797409 4.927969 3.971391 32 H 2.163786 1.095973 4.172304 6.503788 5.369352 33 H 3.946648 5.000195 3.282575 3.276102 1.030103 34 H 5.729965 6.915720 3.776229 2.119675 2.080683 21 22 23 24 25 21 C 0.000000 22 H 9.152577 0.000000 23 H 7.751049 3.103799 0.000000 24 H 4.854098 9.326439 8.742692 0.000000 25 H 7.559643 7.741345 8.074470 3.603764 0.000000 26 H 3.230090 8.647083 8.333217 5.468374 7.386042 27 H 7.820924 4.269761 4.737291 5.996704 3.767798 28 H 6.913359 3.627393 4.423064 5.852232 4.249077 29 H 3.862520 7.504979 6.317603 2.690488 4.288571 30 H 6.038307 5.883865 5.063565 4.265312 3.511904 31 H 4.931756 7.747973 7.735450 2.183019 3.047027 32 H 6.464477 6.043948 6.590473 3.946685 2.214799 33 H 2.035723 8.593272 6.932139 3.928452 6.441084 34 H 1.027970 9.856749 8.201933 5.545415 8.393350 26 27 28 29 30 26 H 0.000000 27 H 7.809330 0.000000 28 H 6.411062 1.775786 0.000000 29 H 5.282296 4.699179 4.543021 0.000000 30 H 6.868821 2.464171 3.049966 2.477174 0.000000 31 H 4.406477 4.866659 4.248428 3.016843 3.887175 32 H 5.821790 2.895257 2.440102 3.793769 3.055176 33 H 4.666868 6.640326 6.153873 2.259759 4.503320 34 H 4.094735 8.599405 7.773057 4.486250 6.694764 31 32 33 34 31 H 0.000000 32 H 2.265091 0.000000 33 H 4.444717 5.698662 0.000000 34 H 5.867732 7.397694 2.346335 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.048973 -1.121970 -0.069312 2 8 0 2.811515 -0.326789 -0.386599 3 8 0 4.207045 -2.218069 -1.078821 4 8 0 3.891109 -1.733616 1.291502 5 8 0 -1.746022 3.312961 -0.603370 6 8 0 0.858316 3.641794 0.128099 7 8 0 -0.034853 0.220332 -0.333837 8 8 0 5.249617 -0.286908 -0.097280 9 8 0 -2.120091 -0.063113 1.894811 10 8 0 -5.343320 -2.593920 0.237348 11 7 0 -2.354351 -0.040967 -0.387132 12 7 0 -3.746067 -1.261722 1.037693 13 6 0 2.282999 0.722475 0.313536 14 6 0 -1.278132 0.872124 -0.626846 15 6 0 0.975726 1.233630 -0.316746 16 6 0 -1.211114 2.220331 0.142973 17 6 0 0.294324 2.377447 0.461011 18 6 0 -2.707435 -0.422199 0.874317 19 6 0 -4.414878 -1.814325 0.010812 20 6 0 -3.010940 -0.602504 -1.440888 21 6 0 -4.026552 -1.486012 -1.289868 22 1 0 4.598511 -2.155902 1.698309 23 1 0 3.592583 -2.902186 -1.141538 24 1 0 -2.705647 3.142238 -0.659964 25 1 0 0.421985 4.287692 0.715888 26 1 0 -4.019158 -1.485600 1.940214 27 1 0 2.991533 1.558222 0.336780 28 1 0 2.072279 0.423382 1.346990 29 1 0 -1.227250 1.144915 -1.691355 30 1 0 1.191889 1.551392 -1.346483 31 1 0 -1.774257 2.207030 1.078850 32 1 0 0.443937 2.230751 1.536769 33 1 0 -2.737400 -0.375832 -2.407794 34 1 0 -4.491217 -1.904905 -2.105550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4180812 0.1431127 0.1177813 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.3167985197 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.64047016 A.U. after 13 cycles Convg = 0.8383D-08 -V/T = 2.0064 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.105421614 RMS 0.017826381 Step number 2 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 4.24D-01 Eigenvalues --- 0.00230 0.00291 0.01009 0.01331 0.01339 Eigenvalues --- 0.01348 0.01997 0.02459 0.02469 0.02567 Eigenvalues --- 0.02613 0.02663 0.02667 0.02744 0.02806 Eigenvalues --- 0.02860 0.02980 0.03493 0.04123 0.04457 Eigenvalues --- 0.04925 0.04948 0.05035 0.05277 0.05295 Eigenvalues --- 0.05502 0.05515 0.05666 0.06054 0.06125 Eigenvalues --- 0.06351 0.07979 0.09063 0.10710 0.11700 Eigenvalues --- 0.13477 0.13498 0.14019 0.14969 0.15339 Eigenvalues --- 0.15515 0.15901 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.17050 0.19625 Eigenvalues --- 0.20067 0.22074 0.22370 0.22441 0.22514 Eigenvalues --- 0.23513 0.24606 0.24924 0.24964 0.25000 Eigenvalues --- 0.25414 0.25704 0.26809 0.27676 0.27889 Eigenvalues --- 0.33626 0.33936 0.34247 0.34260 0.34267 Eigenvalues --- 0.34635 0.37928 0.38172 0.41362 0.41471 Eigenvalues --- 0.41557 0.48450 0.48884 0.49610 0.50969 Eigenvalues --- 0.51308 0.51334 0.54342 0.55857 0.56410 Eigenvalues --- 0.61015 0.62856 0.63382 0.77137 0.78092 Eigenvalues --- 0.83616 0.93842 0.94358 0.96629 0.99832 Eigenvalues --- 1.007241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 DIIS coeff's: 2.22982 -1.22982 Cosine: 0.996 > 0.970 Length: 1.004 GDIIS step was calculated using 2 of the last 2 vectors. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.377 Iteration 1 RMS(Cart)= 0.07097305 RMS(Int)= 0.00279499 Iteration 2 RMS(Cart)= 0.00476089 RMS(Int)= 0.00038913 Iteration 3 RMS(Cart)= 0.00001726 RMS(Int)= 0.00038903 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00038903 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.84357 0.08125 0.03999 0.00242 0.04241 2.88599 R2 2.83177 0.10176 0.05027 -0.00139 0.04888 2.88065 R3 2.83512 0.10542 0.05091 0.00082 0.05173 2.88685 R4 2.76421 0.03051 0.01879 -0.00683 0.01196 2.77617 R5 2.58449 0.04051 0.02247 0.00805 0.03051 2.61500 R6 1.74174 0.05548 0.03638 -0.01062 0.02576 1.76750 R7 1.73632 0.05412 0.03499 -0.00951 0.02548 1.76180 R8 2.69708 0.00022 0.00049 -0.00091 -0.00043 2.69665 R9 1.84501 -0.00616 -0.00354 -0.00139 -0.00494 1.84007 R10 2.69078 -0.00429 -0.00186 -0.00345 -0.00531 2.68547 R11 1.84485 -0.00620 -0.00350 -0.00156 -0.00506 1.83979 R12 2.70992 -0.00285 -0.00150 -0.00351 -0.00508 2.70484 R13 2.70458 -0.00146 -0.00100 -0.00294 -0.00395 2.70063 R14 2.32622 -0.00025 0.00630 -0.01144 -0.00513 2.32109 R15 2.33065 0.00401 0.00899 -0.01238 -0.00339 2.32726 R16 2.70531 0.00754 0.00377 0.00471 0.00848 2.71379 R17 2.57811 0.02946 0.01697 0.00462 0.02159 2.59970 R18 2.57505 0.02431 0.01573 -0.00149 0.01415 2.58920 R19 2.54254 0.04005 0.02688 -0.00412 0.02286 2.56540 R20 2.54037 0.05095 0.03099 0.00075 0.03184 2.57221 R21 1.83142 0.04367 0.02884 -0.00376 0.02508 1.85650 R22 2.90766 -0.01312 -0.00736 -0.01222 -0.01959 2.88807 R23 2.07098 0.00094 0.00084 -0.00039 0.00045 2.07143 R24 2.07172 0.00148 0.00133 -0.00062 0.00071 2.07243 R25 2.93655 -0.00217 -0.00131 -0.00091 -0.00218 2.93437 R26 2.07886 -0.00054 -0.00038 -0.00014 -0.00051 2.07834 R27 2.91382 -0.00519 -0.00317 -0.00243 -0.00562 2.90819 R28 2.07703 0.00206 0.00123 0.00115 0.00237 2.07940 R29 2.92278 -0.00085 -0.00085 0.00455 0.00377 2.92654 R30 2.06419 0.00072 0.00068 -0.00043 0.00025 2.06445 R31 2.07109 0.00182 0.00100 0.00124 0.00225 2.07334 R32 2.63910 0.04645 0.02948 0.00316 0.03264 2.67174 R33 2.55977 0.00339 0.00455 -0.00677 -0.00231 2.55745 R34 1.94661 0.04463 0.02982 0.00162 0.03144 1.97806 R35 1.94258 0.04300 0.02852 0.00203 0.03055 1.97313 A1 1.90841 -0.01940 -0.01214 -0.03581 -0.04979 1.85862 A2 1.89670 -0.02324 -0.01440 -0.03858 -0.05474 1.84196 A3 1.94904 0.01530 0.00817 0.03447 0.04342 1.99246 A4 1.90069 0.00026 0.00115 -0.01778 -0.01941 1.88129 A5 1.89453 0.01051 0.00744 0.02208 0.02969 1.92422 A6 1.91394 0.01627 0.01017 0.03432 0.04471 1.95865 A7 2.23353 -0.00573 0.00086 -0.02272 -0.02186 2.21168 A8 2.11582 0.00036 0.00517 -0.02779 -0.02262 2.09320 A9 2.10360 -0.00981 -0.00169 -0.04180 -0.04349 2.06011 A10 1.83881 0.00471 0.00291 0.00800 0.01091 1.84972 A11 1.84385 0.00667 0.00404 0.01180 0.01584 1.85969 A12 1.86797 -0.00707 -0.00458 -0.00521 -0.00986 1.85811 A13 2.12659 -0.01380 -0.00923 -0.00751 -0.01671 2.10988 A14 2.08930 -0.00062 -0.00047 0.00147 0.00103 2.09033 A15 2.06595 0.01439 0.00969 0.00554 0.01512 2.08107 A16 2.15053 0.01727 0.01131 0.02059 0.03210 2.18262 A17 2.06547 -0.01134 -0.00744 -0.01426 -0.02180 2.04367 A18 2.06714 -0.00593 -0.00387 -0.00636 -0.01033 2.05680 A19 1.95357 -0.00855 -0.00430 -0.01569 -0.02000 1.93357 A20 1.92419 0.00199 0.00134 -0.00531 -0.00402 1.92017 A21 1.92575 0.00269 0.00197 -0.00073 0.00131 1.92706 A22 1.88036 0.00157 0.00028 0.00444 0.00461 1.88496 A23 1.88964 0.00304 0.00102 0.01128 0.01227 1.90192 A24 1.88844 -0.00052 -0.00025 0.00711 0.00677 1.89521 A25 1.90462 0.00012 -0.00003 -0.00104 -0.00085 1.90377 A26 1.82940 0.00411 0.00255 0.01371 0.01626 1.84566 A27 1.84453 0.00281 0.00176 0.03153 0.03303 1.87756 A28 2.09767 -0.00508 -0.00324 -0.01351 -0.01695 2.08073 A29 1.93367 -0.00393 -0.00235 -0.02750 -0.02996 1.90372 A30 1.83614 0.00332 0.00217 0.00518 0.00657 1.84271 A31 1.94938 -0.00517 -0.00334 -0.00980 -0.01312 1.93626 A32 1.79178 0.00520 0.00326 0.01143 0.01464 1.80642 A33 1.90961 0.00106 0.00068 0.00773 0.00850 1.91812 A34 1.99904 -0.00273 -0.00160 -0.00687 -0.00849 1.99055 A35 1.88885 0.00365 0.00214 0.00750 0.00961 1.89846 A36 1.92305 -0.00202 -0.00115 -0.00971 -0.01084 1.91222 A37 1.97032 0.00082 0.00053 -0.00624 -0.00627 1.96404 A38 1.97638 -0.00530 -0.00323 -0.02424 -0.02758 1.94880 A39 1.83810 0.00632 0.00392 0.03979 0.04394 1.88204 A40 1.80491 -0.00197 -0.00122 -0.00496 -0.00629 1.79861 A41 1.97321 -0.00192 -0.00122 -0.01158 -0.01277 1.96045 A42 1.90378 0.00166 0.00099 0.00498 0.00595 1.90973 A43 1.94520 -0.00205 -0.00110 -0.01893 -0.02005 1.92515 A44 2.01269 0.00122 0.00057 -0.00503 -0.00475 2.00794 A45 1.86949 0.00475 0.00292 0.03095 0.03396 1.90345 A46 1.82457 -0.00224 -0.00133 -0.00152 -0.00285 1.82172 A47 1.91292 -0.00093 -0.00067 -0.00252 -0.00324 1.90967 A48 1.89770 -0.00103 -0.00057 -0.00400 -0.00463 1.89307 A49 2.16702 -0.00861 -0.00829 0.00376 -0.00467 2.16235 A50 2.03720 0.03094 0.02272 0.01195 0.03451 2.07171 A51 2.07879 -0.02230 -0.01441 -0.01528 -0.02968 2.04911 A52 2.08755 0.00782 0.00610 0.00079 0.00683 2.09438 A53 2.12821 0.01509 0.00822 0.01670 0.02486 2.15307 A54 2.06742 -0.02291 -0.01432 -0.01747 -0.03168 2.03574 A55 2.14580 0.00360 0.00200 -0.00207 -0.00024 2.14556 A56 2.10277 -0.01516 -0.00870 -0.02480 -0.03343 2.06934 A57 2.03451 0.01157 0.00671 0.02694 0.03373 2.06824 A58 2.05517 0.00993 0.00572 0.00862 0.01428 2.06944 A59 2.11476 -0.00794 -0.00431 -0.01160 -0.01588 2.09888 A60 2.11324 -0.00199 -0.00141 0.00299 0.00161 2.11485 D1 3.09523 -0.01095 -0.00671 -0.02916 -0.03398 3.06124 D2 1.02259 0.01357 0.00835 0.03560 0.04209 1.06468 D3 -1.09092 -0.00094 -0.00010 -0.00337 -0.00350 -1.09441 D4 -1.13296 0.01819 0.01086 0.04272 0.05261 -1.08035 D5 0.93719 -0.02103 -0.01344 -0.03517 -0.04789 0.88930 D6 3.02009 0.00483 0.00353 0.00874 0.01251 3.03260 D7 -2.99043 -0.01514 -0.00885 -0.02895 -0.03668 -3.02710 D8 1.21527 0.02153 0.01398 0.04676 0.05999 1.27526 D9 -0.85549 -0.00089 -0.00137 0.01046 0.00871 -0.84679 D10 -3.10662 -0.00096 -0.00055 -0.00786 -0.00837 -3.11499 D11 1.08383 0.00132 0.00102 0.00044 0.00139 1.08522 D12 -1.00107 -0.00099 -0.00076 -0.00455 -0.00528 -1.00635 D13 1.19526 0.00390 0.00239 0.04432 0.04665 1.24191 D14 -3.04437 -0.00175 -0.00107 0.01674 0.01598 -3.02839 D15 -0.96559 0.00142 0.00089 0.03505 0.03569 -0.92990 D16 -3.06157 -0.00258 -0.00152 -0.04149 -0.04278 -3.10435 D17 1.14524 0.00106 0.00066 -0.02156 -0.02096 1.12428 D18 -0.96932 -0.00191 -0.00113 -0.03606 -0.03736 -1.00668 D19 -2.93655 0.00197 0.00131 0.02674 0.02801 -2.90853 D20 -0.66831 -0.00145 -0.00098 0.01864 0.01749 -0.65082 D21 1.26649 0.00498 0.00311 0.04218 0.04549 1.31198 D22 2.90193 -0.00119 -0.00061 -0.02209 -0.02268 2.87925 D23 0.75186 0.00159 0.00103 -0.01579 -0.01458 0.73728 D24 -1.29030 0.00079 0.00040 -0.01384 -0.01347 -1.30377 D25 1.23505 0.00084 0.00065 -0.00007 0.00074 1.23579 D26 -0.87661 -0.00112 -0.00041 -0.00789 -0.00814 -0.88475 D27 -3.02427 0.00208 0.00143 0.02185 0.02305 -3.00122 D28 -1.84990 0.00095 0.00062 0.01032 0.01104 -1.83886 D29 2.32162 -0.00101 -0.00044 0.00250 0.00216 2.32378 D30 0.17396 0.00219 0.00140 0.03224 0.03335 0.20731 D31 -0.04501 0.00273 0.00182 0.03387 0.03549 -0.00952 D32 3.11745 0.00058 0.00029 0.00786 0.00823 3.12568 D33 3.04067 0.00217 0.00155 0.02349 0.02481 3.06548 D34 -0.08005 0.00002 0.00002 -0.00251 -0.00245 -0.08250 D35 3.12714 0.00012 0.00013 -0.00400 -0.00404 3.12309 D36 0.00174 -0.00059 -0.00033 -0.00981 -0.01017 -0.00843 D37 0.04023 0.00112 0.00070 0.00644 0.00711 0.04733 D38 -3.08517 0.00040 0.00024 0.00063 0.00098 -3.08419 D39 -3.05139 -0.00187 -0.00122 -0.02333 -0.02480 -3.07619 D40 0.07087 -0.00029 -0.00017 0.00070 0.00058 0.07145 D41 0.07904 -0.00217 -0.00139 -0.02668 -0.02828 0.05076 D42 -3.08189 -0.00059 -0.00033 -0.00266 -0.00290 -3.08478 D43 3.11986 -0.00009 -0.00006 0.00187 0.00179 3.12164 D44 -0.01745 -0.00056 -0.00036 -0.00186 -0.00227 -0.01972 D45 -0.01056 0.00025 0.00013 0.00527 0.00535 -0.00521 D46 3.13531 -0.00022 -0.00017 0.00154 0.00130 3.13661 D47 1.06916 0.00083 0.00049 0.09530 0.09575 1.16491 D48 3.09655 0.00206 0.00125 0.09851 0.09976 -3.08688 D49 -1.03397 0.00031 0.00029 0.08683 0.08708 -0.94689 D50 -3.09581 -0.00095 -0.00033 0.08192 0.08156 -3.01425 D51 -1.06842 0.00028 0.00043 0.08513 0.08557 -0.98286 D52 1.08424 -0.00146 -0.00053 0.07346 0.07289 1.15713 D53 -1.05724 0.00087 0.00007 0.09857 0.09868 -0.95856 D54 0.97015 0.00209 0.00083 0.10179 0.10269 1.07284 D55 3.12281 0.00035 -0.00014 0.09011 0.09001 -3.07036 D56 2.44001 -0.00400 -0.00233 -0.04777 -0.05002 2.38999 D57 0.29760 0.00330 0.00213 -0.01150 -0.00935 0.28825 D58 -1.75877 0.00346 0.00229 -0.00871 -0.00647 -1.76524 D59 -1.69482 -0.00380 -0.00239 -0.04667 -0.04903 -1.74385 D60 2.44596 0.00350 0.00207 -0.01041 -0.00836 2.43760 D61 0.38959 0.00366 0.00224 -0.00762 -0.00548 0.38411 D62 0.49918 -0.01002 -0.00609 -0.09008 -0.09625 0.40293 D63 -1.64323 -0.00272 -0.00164 -0.05381 -0.05558 -1.69881 D64 2.58359 -0.00256 -0.00147 -0.05102 -0.05270 2.53089 D65 -2.71152 -0.00073 -0.00047 0.02181 0.02123 -2.69030 D66 -0.52616 -0.00194 -0.00131 0.00336 0.00204 -0.52412 D67 1.50527 -0.00476 -0.00299 -0.00325 -0.00629 1.49898 D68 1.45521 0.00359 0.00229 0.02986 0.03214 1.48735 D69 -2.64261 0.00238 0.00145 0.01141 0.01295 -2.62966 D70 -0.61118 -0.00044 -0.00022 0.00480 0.00462 -0.60656 D71 -0.67897 0.00233 0.00152 0.03245 0.03387 -0.64510 D72 1.50639 0.00111 0.00068 0.01401 0.01468 1.52108 D73 -2.74537 -0.00170 -0.00100 0.00740 0.00635 -2.73902 D74 0.14135 -0.00143 -0.00080 0.00041 -0.00050 0.14085 D75 -2.00069 0.00206 0.00121 0.02853 0.02955 -1.97114 D76 2.24055 0.00476 0.00294 0.03408 0.03684 2.27739 D77 2.27972 -0.00468 -0.00278 -0.02399 -0.02672 2.25300 D78 0.13769 -0.00120 -0.00077 0.00413 0.00332 0.14101 D79 -1.90426 0.00150 0.00095 0.00968 0.01062 -1.89364 D80 -1.89921 -0.00719 -0.00438 -0.03774 -0.04211 -1.94133 D81 2.24194 -0.00370 -0.00237 -0.00962 -0.01207 2.22987 D82 0.19999 -0.00100 -0.00065 -0.00407 -0.00477 0.19522 D83 3.12185 -0.00034 -0.00023 0.00035 0.00009 3.12194 D84 -0.02652 0.00011 0.00008 0.00127 0.00131 -0.02521 D85 -0.02413 0.00012 0.00008 0.00413 0.00424 -0.01989 D86 3.11068 0.00057 0.00038 0.00505 0.00547 3.11615 D87 0.01217 -0.00009 -0.00002 -0.00659 -0.00663 0.00553 D88 -3.12266 -0.00052 -0.00031 -0.00745 -0.00780 -3.13046 D89 3.13815 0.00037 0.00029 -0.00143 -0.00109 3.13706 D90 0.00333 -0.00006 -0.00001 -0.00229 -0.00226 0.00107 Item Value Threshold Converged? Maximum Force 0.105422 0.002500 NO RMS Force 0.017826 0.001667 NO Maximum Displacement 0.352866 0.010000 NO RMS Displacement 0.072757 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.527199 0.000000 3 O 1.524373 2.444943 0.000000 4 O 1.527655 2.432260 2.465847 0.000000 5 O 7.282305 5.781559 8.067549 7.735792 0.000000 6 O 5.693880 4.394914 6.776574 6.268860 2.683538 7 O 4.337944 2.914295 4.960795 4.599338 3.532566 8 O 1.469086 2.515367 2.456039 2.487876 7.878672 9 O 6.614241 5.472232 7.404279 6.221618 4.198391 10 O 9.607451 8.558423 9.775606 9.246773 7.017323 11 N 6.551124 5.201388 6.993564 6.600338 3.423526 12 N 7.939975 6.818133 8.380568 7.569425 5.278713 13 C 2.602761 1.383799 3.790507 3.074429 4.830066 14 C 5.737469 4.269714 6.312297 6.020546 2.479059 15 C 3.885678 2.398246 4.767904 4.413510 3.400219 16 C 6.255134 4.791271 7.107342 6.523121 1.427008 17 C 5.162785 3.779391 6.212050 5.509872 2.462914 18 C 6.906763 5.690978 7.478366 6.654447 4.143141 19 C 8.583713 7.456929 8.812185 8.322114 5.862669 20 C 7.265494 5.954796 7.448631 7.407940 4.214547 21 C 8.241265 7.034772 8.337741 8.224343 5.377719 22 H 2.131142 3.299729 2.828576 0.932305 8.640018 23 H 2.149737 2.749884 0.935323 2.707061 8.086758 24 H 8.010225 6.500620 8.725187 8.389805 0.973723 25 H 6.542401 5.278291 7.684467 7.002606 2.667389 26 H 8.391762 7.356884 8.905467 7.861750 5.919362 27 H 2.919375 2.038362 4.231386 3.546069 5.076048 28 H 2.896208 2.043573 4.176798 2.783849 5.164821 29 H 6.016951 4.519349 6.426418 6.534165 2.454909 30 H 4.092554 2.611090 4.766168 4.941442 3.454174 31 H 6.837506 5.454689 7.768245 6.884132 2.045644 32 H 5.196321 3.989242 6.400631 5.269350 3.241029 33 H 7.240409 5.902765 7.304125 7.588014 4.205204 34 H 8.895090 7.720983 8.841573 8.945625 6.115836 6 7 8 9 10 6 O 0.000000 7 O 3.554870 0.000000 8 O 5.883042 5.379142 0.000000 9 O 5.008832 3.061639 7.660797 0.000000 10 O 8.798545 6.056626 10.945081 4.469965 0.000000 11 N 4.894787 2.335537 7.684707 2.299077 4.006225 12 N 6.763811 4.222555 9.176114 2.225555 2.246255 13 C 3.234568 2.437048 3.224974 4.671504 8.297505 14 C 3.557599 1.431338 6.707390 2.805956 5.442234 15 C 2.430135 1.429110 4.593178 3.974587 7.420716 16 C 2.506246 2.380418 6.975061 2.970533 6.356125 17 C 1.421090 2.331859 5.676312 3.657288 7.525539 18 C 5.421964 2.997713 8.059659 1.228269 3.513049 19 C 7.596576 4.865603 9.884884 3.499507 1.231531 20 C 5.944599 3.282460 8.468779 3.514532 3.523278 21 C 7.210410 4.445875 9.525040 4.005065 2.330359 22 H 7.086528 5.522780 2.720646 6.993352 9.956204 23 H 7.083295 4.805431 3.320471 7.136553 9.141837 24 H 3.641348 3.988131 8.703491 4.164507 6.465418 25 H 0.973574 4.229982 6.694592 5.133343 9.002195 26 H 7.281897 4.897415 9.611056 2.403913 2.443815 27 H 2.947737 3.358949 3.010351 5.457184 9.277760 28 H 3.716203 2.646664 3.612048 4.154008 7.986607 29 H 3.735573 2.051598 6.932499 3.868717 5.890728 30 H 2.530868 2.079353 4.674849 4.877065 7.940249 31 H 3.161878 3.001510 7.583034 2.366317 6.021332 32 H 2.059504 2.793013 5.679895 3.373896 7.626651 33 H 5.920775 3.436254 8.393635 4.369857 4.385918 34 H 8.027217 5.261296 10.197526 5.048351 2.620364 11 12 13 14 15 11 N 0.000000 12 N 2.335534 0.000000 13 C 4.720868 6.338489 0.000000 14 C 1.436076 3.665637 3.657165 0.000000 15 C 3.557553 5.490712 1.528302 2.291377 0.000000 16 C 2.578847 4.384468 3.785829 1.552801 2.439316 17 C 3.675339 5.445222 2.573147 2.428121 1.538948 18 C 1.375702 1.357550 5.090875 2.446061 4.182112 19 C 2.775874 1.361154 7.154810 4.211631 6.216938 20 C 1.370145 2.671605 5.716111 2.427626 4.534665 21 C 2.392690 2.361646 6.852294 3.690750 5.776402 22 H 7.479574 8.324546 3.939678 6.940305 5.324358 23 H 6.635447 7.895576 4.082568 6.124119 4.885882 24 H 3.256886 4.898386 5.601295 2.703836 4.144380 25 H 5.246443 6.939567 4.039104 4.029039 3.260366 26 H 3.214690 0.982415 6.817530 4.444043 6.099300 27 H 5.588700 7.259649 1.096154 4.400518 2.138376 28 H 4.700005 5.956124 1.096681 3.864667 2.151326 29 H 2.074660 4.406296 4.090051 1.099812 2.635185 30 H 4.015511 6.166273 2.151505 2.661972 1.100373 31 H 2.714008 3.950195 4.364018 2.212112 3.229165 32 H 4.061382 5.433376 2.651173 3.068953 2.166732 33 H 2.084339 3.718251 5.784432 2.604274 4.536809 34 H 3.337329 3.315320 7.657319 4.521310 6.571666 16 17 18 19 20 16 C 0.000000 17 C 1.548660 0.000000 18 C 3.100766 4.090247 0.000000 19 C 5.169184 6.332368 2.412125 0.000000 20 C 3.703667 4.842613 2.368774 2.379191 0.000000 21 C 4.865572 6.051905 2.779090 1.413823 1.353347 22 H 7.418366 6.372977 7.465984 9.083870 8.276601 23 H 7.086605 6.367648 7.104393 8.235440 6.978660 24 H 1.936391 3.280716 3.937501 5.372971 3.882834 25 H 2.692636 1.937951 5.636005 7.834693 6.342894 26 H 4.973731 5.951073 2.005722 2.016707 3.653918 27 H 4.215404 2.767257 5.967616 8.118299 6.615698 28 H 3.935002 2.822852 4.766663 6.906342 5.811606 29 H 2.130285 2.938947 3.341096 4.675968 2.490925 30 H 2.902382 2.170986 4.897137 6.720574 4.751942 31 H 1.092459 2.171829 2.746553 4.914295 3.947902 32 H 2.162969 1.097163 4.113980 6.493405 5.357371 33 H 3.925417 4.982236 3.309748 3.326855 1.046742 34 H 5.741483 6.931272 3.822859 2.139343 2.093943 21 22 23 24 25 21 C 0.000000 22 H 9.040272 0.000000 23 H 7.765311 3.106577 0.000000 24 H 4.907285 9.299486 8.660301 0.000000 25 H 7.549275 7.795160 7.984648 3.544488 0.000000 26 H 3.251002 8.557203 8.427637 5.543941 7.381991 27 H 7.802911 4.287234 4.716271 5.946146 3.723788 28 H 6.821181 3.602190 4.377206 5.856010 4.349068 29 H 3.842007 7.465061 6.247732 2.667366 4.281692 30 H 6.065109 5.839942 4.932844 4.235037 3.463181 31 H 4.900988 7.739210 7.714179 2.216563 3.079707 32 H 6.443670 6.067091 6.571046 3.946696 2.267506 33 H 2.068616 8.474039 6.857239 3.935938 6.398403 34 H 1.044134 9.749302 8.218712 5.604877 8.395364 26 27 28 29 30 26 H 0.000000 27 H 7.713922 0.000000 28 H 6.296778 1.780628 0.000000 29 H 5.273642 4.746264 4.540978 0.000000 30 H 6.872225 2.496532 3.054422 2.533603 0.000000 31 H 4.369578 4.804493 4.249235 3.003279 3.883911 32 H 5.771108 2.806703 2.486031 3.813379 3.046730 33 H 4.700563 6.631513 6.068836 2.209736 4.506477 34 H 4.129648 8.611464 7.697864 4.479123 6.741018 31 32 33 34 31 H 0.000000 32 H 2.268406 0.000000 33 H 4.409006 5.671645 0.000000 34 H 5.852908 7.396101 2.393431 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.094267 -1.099598 -0.063407 2 8 0 2.833029 -0.305878 -0.397509 3 8 0 4.265646 -2.127986 -1.175504 4 8 0 3.773182 -1.854726 1.225164 5 8 0 -1.672030 3.308686 -0.654017 6 8 0 0.879994 3.596518 0.124253 7 8 0 -0.037574 0.193135 -0.336346 8 8 0 5.306097 -0.278504 0.061025 9 8 0 -2.127035 0.002560 1.893332 10 8 0 -5.394664 -2.570008 0.254708 11 7 0 -2.361279 -0.034604 -0.393479 12 7 0 -3.768187 -1.231861 1.035473 13 6 0 2.241515 0.673681 0.380613 14 6 0 -1.266679 0.863065 -0.635048 15 6 0 0.972312 1.203069 -0.286156 16 6 0 -1.208904 2.211705 0.132430 17 6 0 0.293613 2.352013 0.480431 18 6 0 -2.710215 -0.394116 0.887751 19 6 0 -4.460045 -1.805296 0.013101 20 6 0 -3.020203 -0.604017 -1.451253 21 6 0 -4.045503 -1.473851 -1.297316 22 1 0 4.461826 -2.327527 1.639197 23 1 0 3.609193 -2.779764 -1.313653 24 1 0 -2.635433 3.192715 -0.734891 25 1 0 0.436642 4.276108 0.662252 26 1 0 -4.044103 -1.446585 1.953571 27 1 0 2.931183 1.515410 0.512543 28 1 0 1.984811 0.273853 1.369021 29 1 0 -1.248994 1.129377 -1.701983 30 1 0 1.220114 1.535926 -1.305284 31 1 0 -1.794766 2.190024 1.054254 32 1 0 0.416747 2.193593 1.559091 33 1 0 -2.711471 -0.362564 -2.421847 34 1 0 -4.522005 -1.899227 -2.123280 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4220361 0.1418230 0.1174344 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1975.3314794407 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.68043643 A.U. after 13 cycles Convg = 0.4501D-08 -V/T = 2.0068 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.076489705 RMS 0.012312547 Step number 3 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 6.00D-01 Eigenvalues --- 0.00232 0.00291 0.00982 0.01330 0.01333 Eigenvalues --- 0.01344 0.02002 0.02459 0.02466 0.02574 Eigenvalues --- 0.02629 0.02661 0.02667 0.02743 0.02808 Eigenvalues --- 0.02858 0.02990 0.03591 0.04182 0.04642 Eigenvalues --- 0.04997 0.05086 0.05154 0.05277 0.05406 Eigenvalues --- 0.05484 0.05513 0.05835 0.06008 0.06109 Eigenvalues --- 0.06267 0.07905 0.08876 0.10470 0.11620 Eigenvalues --- 0.13370 0.13943 0.14432 0.14714 0.15114 Eigenvalues --- 0.15373 0.15685 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16252 0.17177 0.19580 Eigenvalues --- 0.19931 0.21977 0.22100 0.22306 0.22369 Eigenvalues --- 0.23296 0.24561 0.24772 0.24954 0.25005 Eigenvalues --- 0.25609 0.25664 0.26911 0.27693 0.27910 Eigenvalues --- 0.33626 0.33942 0.34247 0.34258 0.34268 Eigenvalues --- 0.34636 0.37889 0.38201 0.41026 0.41468 Eigenvalues --- 0.41526 0.48450 0.48815 0.49411 0.50621 Eigenvalues --- 0.51320 0.51347 0.52954 0.55592 0.55948 Eigenvalues --- 0.60982 0.61845 0.63250 0.73073 0.77180 Eigenvalues --- 0.82666 0.93850 0.94277 0.96528 0.99837 Eigenvalues --- 1.021331000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.754 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 3.00428 -2.00428 Cosine: 0.754 > 0.500 Length: 1.323 GDIIS step was calculated using 2 of the last 3 vectors. Maximum step size ( 0.600) exceeded in Quadratic search. -- Step size scaled by 0.713 Iteration 1 RMS(Cart)= 0.09934100 RMS(Int)= 0.00429421 Iteration 2 RMS(Cart)= 0.00706827 RMS(Int)= 0.00099529 Iteration 3 RMS(Cart)= 0.00004334 RMS(Int)= 0.00099495 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00099495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.88599 0.05903 0.06065 0.01893 0.07958 2.96557 R2 2.88065 0.07125 0.06989 0.01630 0.08619 2.96684 R3 2.88685 0.07649 0.07397 0.02283 0.09680 2.98365 R4 2.77617 0.01473 0.01710 -0.00965 0.00746 2.78362 R5 2.61500 0.03039 0.04363 0.01763 0.06126 2.67626 R6 1.76750 0.03739 0.03684 0.00578 0.04262 1.81013 R7 1.76180 0.03843 0.03643 0.01112 0.04756 1.80936 R8 2.69665 -0.00178 -0.00061 -0.01004 -0.01065 2.68601 R9 1.84007 -0.00359 -0.00706 0.00141 -0.00565 1.83442 R10 2.68547 -0.00512 -0.00759 -0.01246 -0.02005 2.66542 R11 1.83979 -0.00374 -0.00723 0.00085 -0.00638 1.83341 R12 2.70484 -0.00418 -0.00726 -0.01149 -0.01915 2.68569 R13 2.70063 -0.00003 -0.00565 0.00579 0.00015 2.70078 R14 2.32109 -0.00222 -0.00734 -0.00535 -0.01269 2.30841 R15 2.32726 -0.00109 -0.00485 -0.00890 -0.01375 2.31351 R16 2.71379 0.00786 0.01212 0.01596 0.02808 2.74187 R17 2.59970 0.02082 0.03087 0.00805 0.03892 2.63861 R18 2.58920 0.01601 0.02024 0.00155 0.02160 2.61080 R19 2.56540 0.02602 0.03269 0.00156 0.03445 2.59984 R20 2.57221 0.03551 0.04553 0.01038 0.05610 2.62831 R21 1.85650 0.02953 0.03586 0.00559 0.04145 1.89794 R22 2.88807 -0.00835 -0.02801 0.00035 -0.02767 2.86041 R23 2.07143 0.00070 0.00064 0.00054 0.00118 2.07261 R24 2.07243 0.00062 0.00101 -0.00219 -0.00118 2.07125 R25 2.93437 -0.00017 -0.00312 0.00935 0.00626 2.94063 R26 2.07834 -0.00031 -0.00073 0.00023 -0.00050 2.07785 R27 2.90819 -0.00267 -0.00804 0.00451 -0.00352 2.90467 R28 2.07940 0.00085 0.00339 -0.00295 0.00044 2.07984 R29 2.92654 0.00089 0.00539 0.00925 0.01494 2.94148 R30 2.06445 -0.00007 0.00036 -0.00338 -0.00302 2.06143 R31 2.07334 0.00131 0.00321 0.00093 0.00415 2.07748 R32 2.67174 0.03143 0.04668 0.00688 0.05354 2.72528 R33 2.55745 0.00134 -0.00331 -0.00400 -0.00750 2.54995 R34 1.97806 0.02943 0.04496 0.00332 0.04829 2.02634 R35 1.97313 0.02865 0.04368 0.00457 0.04825 2.02137 A1 1.85862 -0.01265 -0.07120 0.01162 -0.06394 1.79468 A2 1.84196 -0.01495 -0.07828 0.01050 -0.07196 1.77000 A3 1.99246 0.01024 0.06209 -0.00038 0.06336 2.05583 A4 1.88129 -0.00010 -0.02775 0.01112 -0.02324 1.85804 A5 1.92422 0.00631 0.04246 -0.00844 0.03452 1.95874 A6 1.95865 0.00898 0.06394 -0.02148 0.04307 2.00172 A7 2.21168 -0.00620 -0.03126 -0.02385 -0.05510 2.15657 A8 2.09320 -0.00249 -0.03234 -0.04084 -0.07318 2.02002 A9 2.06011 -0.00725 -0.06219 -0.01615 -0.07834 1.98177 A10 1.84972 0.00340 0.01560 0.00486 0.02046 1.87018 A11 1.85969 0.00431 0.02265 0.00010 0.02275 1.88244 A12 1.85811 -0.00332 -0.01410 0.02345 0.00815 1.86626 A13 2.10988 -0.00862 -0.02390 0.00220 -0.02183 2.08805 A14 2.09033 -0.00044 0.00147 -0.00070 0.00054 2.09087 A15 2.08107 0.00902 0.02162 -0.00300 0.01816 2.09922 A16 2.18262 0.01124 0.04590 0.00173 0.04801 2.23064 A17 2.04367 -0.00729 -0.03118 0.00027 -0.03111 2.01256 A18 2.05680 -0.00395 -0.01478 -0.00206 -0.01705 2.03975 A19 1.93357 -0.00491 -0.02861 0.00482 -0.02386 1.90971 A20 1.92017 0.00130 -0.00575 0.00847 0.00277 1.92294 A21 1.92706 0.00138 0.00187 -0.01282 -0.01093 1.91613 A22 1.88496 0.00105 0.00659 0.00732 0.01367 1.89863 A23 1.90192 0.00145 0.01755 -0.01062 0.00663 1.90855 A24 1.89521 -0.00018 0.00969 0.00309 0.01250 1.90772 A25 1.90377 0.00009 -0.00122 -0.00435 -0.00461 1.89915 A26 1.84566 0.00267 0.02325 0.00128 0.02378 1.86943 A27 1.87756 0.00136 0.04724 -0.01210 0.03450 1.91206 A28 2.08073 -0.00322 -0.02423 0.00207 -0.02229 2.05844 A29 1.90372 -0.00206 -0.04284 0.01460 -0.02868 1.87504 A30 1.84271 0.00172 0.00940 -0.00364 0.00365 1.84636 A31 1.93626 -0.00294 -0.01876 0.00415 -0.01448 1.92178 A32 1.80642 0.00299 0.02093 0.00206 0.02252 1.82894 A33 1.91812 0.00058 0.01216 -0.00368 0.00892 1.92703 A34 1.99055 -0.00147 -0.01214 0.00501 -0.00691 1.98363 A35 1.89846 0.00211 0.01374 -0.00517 0.00831 1.90677 A36 1.91222 -0.00127 -0.01550 -0.00230 -0.01778 1.89443 A37 1.96404 0.00050 -0.00897 0.00291 -0.00739 1.95666 A38 1.94880 -0.00296 -0.03944 0.00718 -0.03226 1.91655 A39 1.88204 0.00346 0.06283 -0.02616 0.03714 1.91918 A40 1.79861 -0.00137 -0.00900 0.00711 -0.00259 1.79602 A41 1.96045 -0.00107 -0.01826 0.00379 -0.01407 1.94637 A42 1.90973 0.00114 0.00852 0.00753 0.01613 1.92586 A43 1.92515 -0.00170 -0.02867 -0.00606 -0.03443 1.89072 A44 2.00794 0.00158 -0.00680 0.00904 0.00123 2.00917 A45 1.90345 0.00258 0.04856 -0.01621 0.03249 1.93594 A46 1.82172 -0.00175 -0.00408 -0.00172 -0.00622 1.81550 A47 1.90967 -0.00010 -0.00464 0.01209 0.00737 1.91704 A48 1.89307 -0.00084 -0.00661 0.00440 -0.00220 1.89088 A49 2.16235 -0.00520 -0.00668 0.00429 -0.00273 2.15962 A50 2.07171 0.01974 0.04935 -0.00379 0.04523 2.11694 A51 2.04911 -0.01455 -0.04244 -0.00015 -0.04262 2.00648 A52 2.09438 0.00504 0.00976 -0.00080 0.00885 2.10322 A53 2.15307 0.01007 0.03554 0.00341 0.03884 2.19190 A54 2.03574 -0.01511 -0.04530 -0.00261 -0.04770 1.98805 A55 2.14556 0.00311 -0.00034 0.00699 0.00632 2.15188 A56 2.06934 -0.01040 -0.04781 -0.00697 -0.05463 2.01471 A57 2.06824 0.00730 0.04824 -0.00004 0.04835 2.11659 A58 2.06944 0.00631 0.02041 -0.00134 0.01889 2.08834 A59 2.09888 -0.00524 -0.02270 -0.00191 -0.02454 2.07434 A60 2.11485 -0.00107 0.00230 0.00320 0.00557 2.12041 D1 3.06124 -0.00539 -0.04860 0.01528 -0.02829 3.03295 D2 1.06468 0.00702 0.06019 -0.00717 0.04802 1.11270 D3 -1.09441 -0.00000 -0.00500 0.01266 0.00762 -1.08680 D4 -1.08035 0.01115 0.07524 0.00366 0.07622 -1.00413 D5 0.88930 -0.01199 -0.06848 0.02627 -0.04000 0.84930 D6 3.03260 0.00293 0.01790 0.00174 0.02009 3.05269 D7 -3.02710 -0.00805 -0.05245 0.03335 -0.01605 -3.04316 D8 1.27526 0.01345 0.08579 0.01023 0.09367 1.36893 D9 -0.84679 -0.00001 0.01245 0.02673 0.03848 -0.80831 D10 -3.11499 -0.00027 -0.01197 0.01351 0.00148 -3.11351 D11 1.08522 0.00070 0.00199 -0.00405 -0.00219 1.08303 D12 -1.00635 -0.00078 -0.00755 -0.00516 -0.01252 -1.01887 D13 1.24191 0.00268 0.06670 0.03970 0.10635 1.34826 D14 -3.02839 -0.00065 0.02285 0.05513 0.07855 -2.94984 D15 -0.92990 0.00120 0.05104 0.05183 0.10236 -0.82754 D16 -3.10435 -0.00210 -0.06117 -0.06377 -0.12442 3.05442 D17 1.12428 0.00034 -0.02998 -0.06318 -0.09312 1.03116 D18 -1.00668 -0.00165 -0.05343 -0.06281 -0.11681 -1.12349 D19 -2.90853 0.00154 0.04006 0.04658 0.08659 -2.82194 D20 -0.65082 -0.00059 0.02501 0.04720 0.07198 -0.57884 D21 1.31198 0.00317 0.06505 0.03838 0.10402 1.41600 D22 2.87925 -0.00061 -0.03244 -0.02160 -0.05410 2.82514 D23 0.73728 0.00089 -0.02084 -0.03104 -0.05168 0.68560 D24 -1.30377 0.00051 -0.01926 -0.02780 -0.04729 -1.35106 D25 1.23579 0.00041 0.00106 -0.03520 -0.03377 1.20201 D26 -0.88475 -0.00091 -0.01164 -0.03473 -0.04561 -0.93036 D27 -3.00122 0.00092 0.03296 -0.04391 -0.01128 -3.01250 D28 -1.83886 0.00069 0.01579 -0.00888 0.00674 -1.83212 D29 2.32378 -0.00063 0.00309 -0.00841 -0.00509 2.31869 D30 0.20731 0.00121 0.04769 -0.01759 0.02924 0.23655 D31 -0.00952 0.00138 0.05075 -0.01719 0.03346 0.02394 D32 3.12568 0.00095 0.01177 0.04651 0.05796 -3.09955 D33 3.06548 0.00075 0.03548 -0.04328 -0.00792 3.05755 D34 -0.08250 0.00031 -0.00350 0.02041 0.01657 -0.06593 D35 3.12309 -0.00028 -0.00578 -0.02659 -0.03324 3.08985 D36 -0.00843 -0.00066 -0.01454 -0.02454 -0.03942 -0.04784 D37 0.04733 0.00067 0.01016 -0.00090 0.00908 0.05641 D38 -3.08419 0.00029 0.00141 0.00115 0.00291 -3.08128 D39 -3.07619 -0.00102 -0.03546 0.03156 -0.00414 -3.08033 D40 0.07145 -0.00052 0.00083 -0.02875 -0.02780 0.04364 D41 0.05076 -0.00125 -0.04044 0.02655 -0.01388 0.03689 D42 -3.08478 -0.00076 -0.00414 -0.03376 -0.03754 -3.12233 D43 3.12164 -0.00001 0.00255 0.00480 0.00768 3.12933 D44 -0.01972 -0.00020 -0.00325 0.01607 0.01316 -0.00656 D45 -0.00521 0.00025 0.00765 0.00981 0.01765 0.01244 D46 3.13661 0.00006 0.00185 0.02109 0.02312 -3.12345 D47 1.16491 0.00010 0.13693 -0.11176 0.02533 1.19024 D48 -3.08688 0.00092 0.14265 -0.10303 0.03953 -3.04734 D49 -0.94689 -0.00015 0.12453 -0.10643 0.01802 -0.92887 D50 -3.01425 -0.00060 0.11663 -0.09384 0.02285 -2.99140 D51 -0.98286 0.00022 0.12236 -0.08511 0.03705 -0.94580 D52 1.15713 -0.00085 0.10424 -0.08850 0.01554 1.17267 D53 -0.95856 0.00056 0.14111 -0.09188 0.04951 -0.90905 D54 1.07284 0.00139 0.14684 -0.08316 0.06372 1.13656 D55 -3.07036 0.00031 0.12872 -0.08655 0.04220 -3.02816 D56 2.38999 -0.00248 -0.07153 -0.02820 -0.09975 2.29024 D57 0.28825 0.00166 -0.01337 -0.04268 -0.05623 0.23202 D58 -1.76524 0.00163 -0.00926 -0.05756 -0.06704 -1.83228 D59 -1.74385 -0.00235 -0.07012 -0.03151 -0.10166 -1.84551 D60 2.43760 0.00179 -0.01195 -0.04599 -0.05814 2.37946 D61 0.38411 0.00176 -0.00784 -0.06086 -0.06895 0.31516 D62 0.40293 -0.00590 -0.13764 -0.01358 -0.15132 0.25161 D63 -1.69881 -0.00175 -0.07948 -0.02806 -0.10780 -1.80661 D64 2.53089 -0.00179 -0.07536 -0.04293 -0.11861 2.41227 D65 -2.69030 -0.00052 0.03035 0.00425 0.03425 -2.65605 D66 -0.52412 -0.00065 0.00292 0.01067 0.01360 -0.51051 D67 1.49898 -0.00257 -0.00899 0.02038 0.01118 1.51016 D68 1.48735 0.00191 0.04595 -0.00491 0.04092 1.52827 D69 -2.62966 0.00177 0.01852 0.00152 0.02028 -2.60938 D70 -0.60656 -0.00015 0.00660 0.01123 0.01786 -0.58871 D71 -0.64510 0.00115 0.04843 0.00004 0.04803 -0.59707 D72 1.52108 0.00101 0.02100 0.00646 0.02738 1.54846 D73 -2.73902 -0.00091 0.00908 0.01617 0.02497 -2.71405 D74 0.14085 -0.00122 -0.00071 0.00592 0.00492 0.14577 D75 -1.97114 0.00121 0.04225 0.00944 0.05108 -1.92006 D76 2.27739 0.00259 0.05269 -0.00557 0.04673 2.32413 D77 2.25300 -0.00296 -0.03821 0.01733 -0.02099 2.23201 D78 0.14101 -0.00053 0.00475 0.02084 0.02517 0.16618 D79 -1.89364 0.00084 0.01518 0.00583 0.02083 -1.87281 D80 -1.94133 -0.00441 -0.06022 0.02908 -0.03120 -1.97253 D81 2.22987 -0.00198 -0.01726 0.03259 0.01496 2.24483 D82 0.19522 -0.00060 -0.00683 0.01758 0.01061 0.20583 D83 3.12194 -0.00005 0.00013 0.01638 0.01684 3.13877 D84 -0.02521 0.00012 0.00188 0.00617 0.00819 -0.01702 D85 -0.01989 0.00015 0.00606 0.00468 0.01103 -0.00886 D86 3.11615 0.00032 0.00782 -0.00553 0.00238 3.11853 D87 0.00553 -0.00020 -0.00949 -0.01193 -0.02169 -0.01616 D88 -3.13046 -0.00036 -0.01115 -0.00161 -0.01270 3.14003 D89 3.13706 0.00008 -0.00156 -0.01402 -0.01574 3.12131 D90 0.00107 -0.00008 -0.00323 -0.00370 -0.00676 -0.00569 Item Value Threshold Converged? Maximum Force 0.076490 0.002500 NO RMS Force 0.012313 0.001667 NO Maximum Displacement 0.417238 0.010000 NO RMS Displacement 0.103291 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.569312 0.000000 3 O 1.569985 2.453895 0.000000 4 O 1.578879 2.436437 2.522352 0.000000 5 O 7.243942 5.711013 8.006979 7.613790 0.000000 6 O 5.668885 4.351372 6.740551 6.221878 2.644522 7 O 4.350859 2.895424 4.953910 4.481580 3.497511 8 O 1.473031 2.605397 2.526727 2.570146 7.899163 9 O 6.463701 5.338924 7.294966 5.903355 4.248420 10 O 9.520209 8.493250 9.706306 8.892980 7.167690 11 N 6.550061 5.181353 6.995577 6.404479 3.459882 12 N 7.815489 6.712225 8.280262 7.213249 5.385285 13 C 2.631691 1.416217 3.823898 3.045175 4.765915 14 C 5.749066 4.251030 6.310319 5.882980 2.471164 15 C 3.904826 2.392117 4.777954 4.348158 3.344905 16 C 6.272992 4.786791 7.116404 6.434113 1.421373 17 C 5.173385 3.778480 6.222360 5.451559 2.437788 18 C 6.811599 5.602177 7.412134 6.355463 4.212252 19 C 8.534726 7.418789 8.775143 8.020523 6.004954 20 C 7.301182 5.963975 7.478667 7.223412 4.261687 21 C 8.239040 7.016601 8.337283 7.980477 5.449742 22 H 2.148835 3.314483 2.880489 0.957472 8.540386 23 H 2.165300 2.667889 0.957878 2.689265 7.914115 24 H 8.023137 6.481323 8.725352 8.304165 0.970733 25 H 6.561581 5.271616 7.680910 7.019241 2.568923 26 H 8.210585 7.216627 8.759065 7.443075 6.058491 27 H 2.931682 2.068832 4.269634 3.542541 5.025214 28 H 2.899578 2.063473 4.182364 2.707568 5.127993 29 H 6.111535 4.572476 6.489207 6.470784 2.422381 30 H 4.114004 2.590722 4.773374 4.894098 3.379877 31 H 6.871954 5.474157 7.799370 6.809955 2.066136 32 H 5.210108 4.008831 6.426536 5.222568 3.235843 33 H 7.296614 5.912772 7.348706 7.439107 4.172846 34 H 8.938296 7.742032 8.880273 8.740072 6.201128 6 7 8 9 10 6 O 0.000000 7 O 3.532173 0.000000 8 O 5.920755 5.433678 0.000000 9 O 4.910919 3.027100 7.493789 0.000000 10 O 8.820485 6.061586 10.868036 4.535039 0.000000 11 N 4.883118 2.335603 7.718283 2.310066 4.045255 12 N 6.735042 4.193714 9.055116 2.265116 2.271991 13 C 3.202305 2.412744 3.300817 4.469908 8.194170 14 C 3.546092 1.421205 6.768857 2.803080 5.494860 15 C 2.390759 1.429190 4.666192 3.862449 7.416857 16 C 2.505233 2.396388 7.037520 2.960071 6.408767 17 C 1.410478 2.350922 5.729261 3.551545 7.529846 18 C 5.368430 2.977265 7.969381 1.221555 3.569557 19 C 7.629933 4.884909 9.854730 3.575307 1.224255 20 C 5.964788 3.289203 8.554058 3.542737 3.558948 21 C 7.223053 4.441901 9.562154 4.048216 2.373499 22 H 7.057180 5.430100 2.752847 6.678853 9.584441 23 H 6.947828 4.685058 3.378669 6.951204 8.984830 24 H 3.590849 4.015805 8.760706 4.304573 6.718617 25 H 0.970199 4.220641 6.771096 5.084800 9.029228 26 H 7.250304 4.868338 9.416577 2.443692 2.471363 27 H 2.926797 3.346071 3.081505 5.227447 9.176105 28 H 3.742504 2.602584 3.650807 3.901016 7.780086 29 H 3.786610 2.067566 7.105044 3.860935 5.921855 30 H 2.450061 2.085922 4.766841 4.806116 8.013600 31 H 3.181575 3.037318 7.646627 2.381713 6.032808 32 H 2.074952 2.825140 5.712786 3.217127 7.569505 33 H 5.905618 3.412070 8.513118 4.382822 4.471787 34 H 8.072048 5.283862 10.288889 5.117275 2.671439 11 12 13 14 15 11 N 0.000000 12 N 2.337487 0.000000 13 C 4.664759 6.187333 0.000000 14 C 1.450937 3.680891 3.623249 0.000000 15 C 3.554623 5.435010 1.513661 2.290259 0.000000 16 C 2.577302 4.404099 3.764235 1.556113 2.438199 17 C 3.665181 5.403034 2.553574 2.434390 1.537088 18 C 1.396295 1.375778 4.945578 2.461396 4.120101 19 C 2.823044 1.390839 7.080322 4.272368 6.231030 20 C 1.381575 2.675232 5.697913 2.450776 4.566235 21 C 2.403385 2.374855 6.802263 3.711932 5.789069 22 H 7.299508 7.962578 3.922805 6.825009 5.279050 23 H 6.527567 7.706517 4.020232 6.005038 4.789248 24 H 3.371412 5.108646 5.572330 2.758246 4.132701 25 H 5.218533 6.932632 4.050350 3.996725 3.235495 26 H 3.233932 1.004348 6.629386 4.472336 6.027864 27 H 5.542504 7.102536 1.096780 4.383439 2.136171 28 H 4.581449 5.720728 1.096056 3.800673 2.142901 29 H 2.066417 4.402113 4.145756 1.099549 2.714728 30 H 4.068250 6.172909 2.144993 2.694451 1.100606 31 H 2.673636 3.948756 4.356092 2.203812 3.240662 32 H 4.018780 5.337367 2.635255 3.064916 2.172134 33 H 2.081121 3.745717 5.772360 2.580114 4.551574 34 H 3.373805 3.352107 7.650911 4.565312 6.621329 16 17 18 19 20 16 C 0.000000 17 C 1.556564 0.000000 18 C 3.099783 4.028036 0.000000 19 C 5.228234 6.352443 2.484572 0.000000 20 C 3.713025 4.861735 2.409064 2.413747 0.000000 21 C 4.877871 6.057594 2.828105 1.442155 1.349375 22 H 7.348749 6.330459 7.172314 8.774837 8.106485 23 H 6.983790 6.275203 6.948042 8.101846 6.893081 24 H 1.943322 3.266188 4.102667 5.613086 4.003380 25 H 2.666884 1.941629 5.599841 7.867704 6.326499 26 H 5.011530 5.901888 2.020638 2.050806 3.679445 27 H 4.197669 2.741825 5.813149 8.049308 6.619700 28 H 3.922339 2.836267 4.549712 6.736250 5.713535 29 H 2.135791 3.004079 3.347139 4.710720 2.485575 30 H 2.902713 2.156378 4.893021 6.806677 4.853906 31 H 1.090861 2.189404 2.723181 4.931539 3.904618 32 H 2.169867 1.099358 3.999993 6.458674 5.339956 33 H 3.885836 4.975046 3.347454 3.401367 1.072293 34 H 5.774876 6.969762 3.897562 2.170884 2.114930 21 22 23 24 25 21 C 0.000000 22 H 8.802286 0.000000 23 H 7.658722 3.123470 0.000000 24 H 5.064157 9.235019 8.553247 0.000000 25 H 7.535426 7.833937 7.879087 3.412867 0.000000 26 H 3.286929 8.119646 8.203322 5.792328 7.391029 27 H 7.770654 4.286209 4.671338 5.915055 3.743257 28 H 6.680306 3.540412 4.284792 5.845061 4.443340 29 H 3.833536 7.426006 6.178407 2.663694 4.268439 30 H 6.152455 5.813021 4.838012 4.212072 3.368965 31 H 4.861790 7.681391 7.636647 2.225136 3.100542 32 H 6.405320 6.029944 6.502425 3.940877 2.345020 33 H 2.114903 8.346393 6.784197 3.964268 6.326701 34 H 1.069665 9.548847 8.150410 5.765979 8.402148 26 27 28 29 30 26 H 0.000000 27 H 7.509169 0.000000 28 H 6.020233 1.788595 0.000000 29 H 5.288361 4.838257 4.551165 0.000000 30 H 6.862669 2.508537 3.049703 2.666273 0.000000 31 H 4.399135 4.788203 4.255718 2.972803 3.890771 32 H 5.658464 2.761035 2.515885 3.860254 3.038180 33 H 4.749488 6.648925 5.984566 2.146686 4.590372 34 H 4.187183 8.628879 7.595795 4.490275 6.868808 31 32 33 34 31 H 0.000000 32 H 2.291654 0.000000 33 H 4.325134 5.640211 0.000000 34 H 5.830334 7.391572 2.464760 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 4.074676 -1.110852 -0.064922 2 8 0 2.804373 -0.275718 -0.454309 3 8 0 4.246863 -2.075764 -1.291359 4 8 0 3.518252 -1.990923 1.121976 5 8 0 -1.579929 3.378681 -0.651639 6 8 0 0.910586 3.584602 0.213480 7 8 0 -0.043779 0.244627 -0.426835 8 8 0 5.312791 -0.374573 0.242946 9 8 0 -1.991864 -0.011096 1.875968 10 8 0 -5.310397 -2.667876 0.296273 11 7 0 -2.368336 0.019011 -0.403015 12 7 0 -3.660608 -1.292569 1.036997 13 6 0 2.180306 0.651708 0.415227 14 6 0 -1.267458 0.927383 -0.664062 15 6 0 0.966005 1.243438 -0.267781 16 6 0 -1.213141 2.257652 0.141496 17 6 0 0.287984 2.361775 0.539837 18 6 0 -2.628961 -0.391879 0.905757 19 6 0 -4.426154 -1.865190 0.026810 20 6 0 -3.068835 -0.532055 -1.458657 21 6 0 -4.065210 -1.427951 -1.299219 22 1 0 4.189956 -2.518821 1.554283 23 1 0 3.495283 -2.635865 -1.488708 24 1 0 -2.547461 3.369755 -0.729892 25 1 0 0.427032 4.294384 0.664780 26 1 0 -3.863911 -1.578465 1.978086 27 1 0 2.875168 1.462669 0.665096 28 1 0 1.868415 0.145247 1.335857 29 1 0 -1.326145 1.220563 -1.722178 30 1 0 1.262212 1.649151 -1.247063 31 1 0 -1.839797 2.211330 1.033199 32 1 0 0.375891 2.151234 1.615259 33 1 0 -2.766831 -0.203050 -2.433522 34 1 0 -4.589719 -1.835413 -2.137699 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4096083 0.1451518 0.1190268 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1970.3591092895 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.71485073 A.U. after 13 cycles Convg = 0.7630D-08 -V/T = 2.0074 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.033098825 RMS 0.004633206 Step number 4 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.04D+00 RLast= 6.00D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00232 0.00289 0.00922 0.01304 0.01335 Eigenvalues --- 0.01343 0.02018 0.02458 0.02460 0.02584 Eigenvalues --- 0.02639 0.02668 0.02669 0.02740 0.02812 Eigenvalues --- 0.02858 0.02980 0.03664 0.04264 0.04841 Eigenvalues --- 0.04995 0.05251 0.05273 0.05316 0.05393 Eigenvalues --- 0.05502 0.05513 0.05862 0.05927 0.06150 Eigenvalues --- 0.06279 0.07790 0.08629 0.10270 0.11534 Eigenvalues --- 0.13261 0.13846 0.14311 0.14508 0.14770 Eigenvalues --- 0.15589 0.15975 0.15997 0.15998 0.16000 Eigenvalues --- 0.16002 0.16008 0.16789 0.17337 0.19529 Eigenvalues --- 0.19752 0.21499 0.22069 0.22167 0.22353 Eigenvalues --- 0.23236 0.24402 0.24692 0.24885 0.25012 Eigenvalues --- 0.25594 0.25620 0.26971 0.27688 0.28026 Eigenvalues --- 0.33626 0.33942 0.34247 0.34259 0.34268 Eigenvalues --- 0.34642 0.37900 0.38304 0.41124 0.41473 Eigenvalues --- 0.41532 0.48445 0.48681 0.49169 0.50452 Eigenvalues --- 0.51319 0.51369 0.52479 0.55377 0.55929 Eigenvalues --- 0.61003 0.61361 0.63387 0.71030 0.77171 Eigenvalues --- 0.82451 0.93858 0.94217 0.96386 0.99840 Eigenvalues --- 1.024791000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.752 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56274 -0.56274 Cosine: 0.752 > 0.500 Length: 1.329 GDIIS step was calculated using 2 of the last 4 vectors. Iteration 1 RMS(Cart)= 0.08673678 RMS(Int)= 0.00342729 Iteration 2 RMS(Cart)= 0.00541672 RMS(Int)= 0.00046715 Iteration 3 RMS(Cart)= 0.00001913 RMS(Int)= 0.00046696 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00046696 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.96557 0.02410 0.04478 0.00977 0.05455 3.02012 R2 2.96684 0.02890 0.04850 0.01061 0.05911 3.02595 R3 2.98365 0.03310 0.05447 0.01476 0.06923 3.05288 R4 2.78362 0.00264 0.00420 -0.00320 0.00099 2.78462 R5 2.67626 0.01195 0.03447 0.00639 0.04086 2.71712 R6 1.81013 0.01258 0.02399 0.00125 0.02523 1.83536 R7 1.80936 0.01265 0.02676 0.00078 0.02754 1.83690 R8 2.68601 0.00007 -0.00599 0.00228 -0.00371 2.68229 R9 1.83442 -0.00095 -0.00318 0.00061 -0.00257 1.83185 R10 2.66542 -0.00059 -0.01129 0.00375 -0.00753 2.65789 R11 1.83341 -0.00045 -0.00359 0.00226 -0.00133 1.83208 R12 2.68569 -0.00295 -0.01078 -0.00571 -0.01670 2.66899 R13 2.70078 -0.00062 0.00009 -0.00151 -0.00139 2.69939 R14 2.30841 -0.00022 -0.00714 0.00047 -0.00667 2.30173 R15 2.31351 -0.00199 -0.00774 -0.00308 -0.01082 2.30269 R16 2.74187 0.00146 0.01580 -0.00382 0.01199 2.75386 R17 2.63861 0.00562 0.02190 -0.00316 0.01889 2.65751 R18 2.61080 0.00408 0.01215 -0.00320 0.00889 2.61968 R19 2.59984 0.00751 0.01938 -0.00237 0.01726 2.61710 R20 2.62831 0.01298 0.03157 0.00409 0.03575 2.66406 R21 1.89794 0.00855 0.02332 -0.00250 0.02083 1.91877 R22 2.86041 -0.00079 -0.01557 0.01067 -0.00490 2.85551 R23 2.07261 -0.00040 0.00067 -0.00290 -0.00224 2.07037 R24 2.07125 0.00013 -0.00066 -0.00042 -0.00108 2.07016 R25 2.94063 0.00010 0.00352 0.00132 0.00483 2.94546 R26 2.07785 -0.00003 -0.00028 0.00034 0.00006 2.07791 R27 2.90467 0.00024 -0.00198 0.00518 0.00321 2.90788 R28 2.07984 0.00008 0.00025 -0.00095 -0.00070 2.07914 R29 2.94148 -0.00043 0.00841 -0.00496 0.00360 2.94508 R30 2.06143 0.00094 -0.00170 0.00425 0.00255 2.06398 R31 2.07748 0.00026 0.00233 -0.00073 0.00161 2.07909 R32 2.72528 0.01017 0.03013 0.00049 0.03044 2.75571 R33 2.54995 0.00080 -0.00422 0.00095 -0.00352 2.54643 R34 2.02634 0.00885 0.02717 -0.00233 0.02485 2.05119 R35 2.02137 0.00852 0.02715 -0.00253 0.02462 2.04599 A1 1.79468 -0.00409 -0.03598 0.00447 -0.03289 1.76179 A2 1.77000 -0.00312 -0.04050 0.01726 -0.02464 1.74536 A3 2.05583 0.00238 0.03566 -0.00905 0.02713 2.08296 A4 1.85804 0.00018 -0.01308 0.00636 -0.00898 1.84906 A5 1.95874 0.00183 0.01942 -0.00482 0.01485 1.97359 A6 2.00172 0.00181 0.02424 -0.01021 0.01424 2.01597 A7 2.15657 -0.00476 -0.03101 -0.01845 -0.04946 2.10711 A8 2.02002 -0.00258 -0.04118 -0.01962 -0.06080 1.95922 A9 1.98177 -0.00238 -0.04409 -0.00186 -0.04595 1.93582 A10 1.87018 0.00126 0.01151 0.00145 0.01296 1.88314 A11 1.88244 0.00162 0.01280 0.00206 0.01486 1.89730 A12 1.86626 -0.00088 0.00458 0.00809 0.01144 1.87770 A13 2.08805 -0.00498 -0.01229 -0.01297 -0.02555 2.06249 A14 2.09087 0.00130 0.00031 0.00958 0.00940 2.10027 A15 2.09922 0.00365 0.01022 0.00285 0.01305 2.11228 A16 2.23064 0.00291 0.02702 -0.00566 0.02190 2.25254 A17 2.01256 -0.00173 -0.01751 0.00554 -0.01226 2.00030 A18 2.03975 -0.00118 -0.00960 0.00010 -0.00977 2.02998 A19 1.90971 -0.00159 -0.01342 -0.00095 -0.01441 1.89530 A20 1.92294 -0.00017 0.00156 -0.01425 -0.01265 1.91029 A21 1.91613 0.00052 -0.00615 0.00423 -0.00189 1.91425 A22 1.89863 0.00044 0.00769 -0.00088 0.00661 1.90525 A23 1.90855 0.00088 0.00373 0.00939 0.01291 1.92146 A24 1.90772 -0.00007 0.00704 0.00258 0.00938 1.91710 A25 1.89915 0.00038 -0.00260 -0.00614 -0.00815 1.89100 A26 1.86943 0.00121 0.01338 0.00143 0.01364 1.88307 A27 1.91206 0.00032 0.01942 0.00633 0.02522 1.93728 A28 2.05844 -0.00278 -0.01254 -0.02122 -0.03356 2.02488 A29 1.87504 -0.00039 -0.01614 0.00401 -0.01216 1.86288 A30 1.84636 0.00141 0.00206 0.01774 0.01869 1.86505 A31 1.92178 -0.00100 -0.00815 -0.00262 -0.01062 1.91116 A32 1.82894 0.00079 0.01267 -0.00025 0.01189 1.84082 A33 1.92703 0.00011 0.00502 -0.00444 0.00090 1.92794 A34 1.98363 -0.00039 -0.00389 0.00122 -0.00237 1.98126 A35 1.90677 0.00098 0.00468 0.00763 0.01212 1.91889 A36 1.89443 -0.00050 -0.01001 -0.00216 -0.01211 1.88232 A37 1.95666 0.00044 -0.00416 0.00748 0.00292 1.95958 A38 1.91655 -0.00078 -0.01815 0.00553 -0.01236 1.90419 A39 1.91918 0.00108 0.02090 -0.00072 0.02024 1.93942 A40 1.79602 -0.00057 -0.00146 0.00256 0.00054 1.79656 A41 1.94637 -0.00041 -0.00792 -0.00424 -0.01180 1.93457 A42 1.92586 0.00010 0.00908 -0.01062 -0.00150 1.92436 A43 1.89072 0.00028 -0.01938 0.01204 -0.00693 1.88378 A44 2.00917 0.00022 0.00069 -0.00153 -0.00118 2.00799 A45 1.93594 0.00075 0.01828 -0.00158 0.01668 1.95262 A46 1.81550 -0.00080 -0.00350 0.00033 -0.00370 1.81179 A47 1.91704 -0.00020 0.00415 -0.00166 0.00238 1.91943 A48 1.89088 -0.00037 -0.00124 -0.00740 -0.00847 1.88241 A49 2.15962 -0.00324 -0.00154 -0.00776 -0.01085 2.14877 A50 2.11694 0.00766 0.02545 0.00791 0.03163 2.14858 A51 2.00648 -0.00439 -0.02399 0.00155 -0.02311 1.98337 A52 2.10322 0.00144 0.00498 -0.00212 0.00279 2.10601 A53 2.19190 0.00310 0.02185 -0.00137 0.02041 2.21231 A54 1.98805 -0.00454 -0.02684 0.00355 -0.02319 1.96486 A55 2.15188 0.00080 0.00355 -0.00143 0.00203 2.15391 A56 2.01471 -0.00242 -0.03074 0.00899 -0.02173 1.99298 A57 2.11659 0.00163 0.02721 -0.00754 0.01969 2.13628 A58 2.08834 0.00155 0.01063 -0.00218 0.00823 2.09656 A59 2.07434 -0.00130 -0.01381 0.00253 -0.01118 2.06316 A60 2.12041 -0.00025 0.00313 -0.00019 0.00303 2.12344 D1 3.03295 -0.00052 -0.01592 0.01270 -0.00134 3.03161 D2 1.11270 0.00148 0.02702 -0.00088 0.02431 1.13700 D3 -1.08680 0.00013 0.00429 0.00430 0.00854 -1.07825 D4 -1.00413 0.00275 0.04289 0.00291 0.04486 -0.95927 D5 0.84930 -0.00212 -0.02251 0.02548 0.00377 0.85307 D6 3.05269 0.00152 0.01131 0.01391 0.02536 3.07806 D7 -3.04316 -0.00081 -0.00903 0.03612 0.02807 -3.01508 D8 1.36893 0.00474 0.05271 0.02291 0.07481 1.44374 D9 -0.80831 0.00100 0.02165 0.03121 0.05268 -0.75563 D10 -3.11351 -0.00046 0.00083 -0.01457 -0.01373 -3.12725 D11 1.08303 0.00009 -0.00123 -0.00415 -0.00550 1.07753 D12 -1.01887 -0.00005 -0.00704 -0.00102 -0.00795 -1.02682 D13 1.34826 0.00116 0.05985 0.03206 0.09211 1.44037 D14 -2.94984 0.00025 0.04420 0.04280 0.08701 -2.86283 D15 -0.82754 0.00056 0.05760 0.03270 0.09009 -0.73745 D16 3.05442 -0.00139 -0.07002 -0.07658 -0.14654 2.90788 D17 1.03116 -0.00071 -0.05240 -0.08430 -0.13652 0.89463 D18 -1.12349 -0.00100 -0.06573 -0.07189 -0.13784 -1.26133 D19 -2.82194 0.00193 0.04873 0.04922 0.09807 -2.72387 D20 -0.57884 -0.00046 0.04051 0.01963 0.06013 -0.51871 D21 1.41600 0.00199 0.05854 0.04434 0.10325 1.51925 D22 2.82514 -0.00023 -0.03045 -0.01504 -0.04558 2.77957 D23 0.68560 0.00031 -0.02908 -0.01492 -0.04402 0.64158 D24 -1.35106 0.00042 -0.02661 -0.01010 -0.03680 -1.38786 D25 1.20201 0.00023 -0.01901 0.02430 0.00555 1.20756 D26 -0.93036 0.00032 -0.02567 0.04316 0.01789 -0.91247 D27 -3.01250 0.00060 -0.00635 0.03073 0.02428 -2.98822 D28 -1.83212 0.00027 0.00379 0.02981 0.03349 -1.79863 D29 2.31869 0.00036 -0.00287 0.04866 0.04584 2.36452 D30 0.23655 0.00064 0.01645 0.03624 0.05222 0.28878 D31 0.02394 0.00184 0.01883 0.08425 0.10211 0.12606 D32 -3.09955 -0.00024 0.03261 -0.02198 0.01063 -3.08892 D33 3.05755 0.00165 -0.00446 0.07913 0.07371 3.13127 D34 -0.06593 -0.00042 0.00932 -0.02709 -0.01777 -0.08371 D35 3.08985 -0.00022 -0.01871 0.00080 -0.01884 3.07101 D36 -0.04784 -0.00041 -0.02218 -0.00488 -0.02756 -0.07540 D37 0.05641 0.00036 0.00511 0.00732 0.01232 0.06873 D38 -3.08128 0.00017 0.00164 0.00164 0.00360 -3.07767 D39 -3.08033 -0.00149 -0.00233 -0.06952 -0.07288 3.12998 D40 0.04364 0.00040 -0.01565 0.03368 0.01811 0.06176 D41 0.03689 -0.00157 -0.00781 -0.07063 -0.07922 -0.04234 D42 -3.12233 0.00032 -0.02113 0.03257 0.01177 -3.11056 D43 3.12933 -0.00009 0.00432 -0.00738 -0.00299 3.12633 D44 -0.00656 -0.00031 0.00740 -0.01778 -0.01047 -0.01704 D45 0.01244 -0.00001 0.00993 -0.00632 0.00346 0.01590 D46 -3.12345 -0.00023 0.01301 -0.01672 -0.00402 -3.12747 D47 1.19024 0.00047 0.01425 0.01991 0.03438 1.22462 D48 -3.04734 0.00054 0.02225 0.01858 0.04066 -3.00668 D49 -0.92887 0.00034 0.01014 0.02217 0.03227 -0.89660 D50 -2.99140 -0.00042 0.01286 0.00143 0.01441 -2.97700 D51 -0.94580 -0.00036 0.02085 0.00011 0.02069 -0.92511 D52 1.17267 -0.00056 0.00874 0.00370 0.01230 1.18497 D53 -0.90905 0.00028 0.02786 0.00955 0.03771 -0.87134 D54 1.13656 0.00034 0.03586 0.00822 0.04400 1.18055 D55 -3.02816 0.00014 0.02375 0.01181 0.03561 -2.99255 D56 2.29024 -0.00039 -0.05613 -0.00583 -0.06202 2.22822 D57 0.23202 0.00065 -0.03164 -0.01740 -0.04915 0.18287 D58 -1.83228 0.00105 -0.03773 -0.00439 -0.04220 -1.87448 D59 -1.84551 -0.00085 -0.05721 -0.02797 -0.08520 -1.93071 D60 2.37946 0.00019 -0.03272 -0.03953 -0.07234 2.30713 D61 0.31516 0.00059 -0.03880 -0.02652 -0.06538 0.24978 D62 0.25161 -0.00202 -0.08515 -0.02244 -0.10776 0.14385 D63 -1.80661 -0.00098 -0.06066 -0.03400 -0.09489 -1.90150 D64 2.41227 -0.00058 -0.06675 -0.02099 -0.08793 2.32434 D65 -2.65605 -0.00001 0.01927 0.00044 0.01957 -2.63648 D66 -0.51051 -0.00005 0.00766 0.00499 0.01266 -0.49785 D67 1.51016 -0.00098 0.00629 -0.00413 0.00203 1.51219 D68 1.52827 0.00092 0.02303 0.00314 0.02610 1.55437 D69 -2.60938 0.00088 0.01141 0.00769 0.01919 -2.59019 D70 -0.58871 -0.00006 0.01005 -0.00143 0.00856 -0.58015 D71 -0.59707 0.00029 0.02703 -0.00587 0.02092 -0.57615 D72 1.54846 0.00025 0.01541 -0.00131 0.01401 1.56248 D73 -2.71405 -0.00068 0.01405 -0.01044 0.00339 -2.71067 D74 0.14577 -0.00023 0.00277 0.00919 0.01186 0.15763 D75 -1.92006 -0.00016 0.02875 -0.00499 0.02343 -1.89663 D76 2.32413 0.00063 0.02630 0.00005 0.02628 2.35041 D77 2.23201 -0.00038 -0.01181 0.02186 0.00981 2.24182 D78 0.16618 -0.00031 0.01417 0.00767 0.02138 0.18756 D79 -1.87281 0.00048 0.01172 0.01272 0.02423 -1.84859 D80 -1.97253 -0.00112 -0.01756 0.01335 -0.00431 -1.97684 D81 2.24483 -0.00105 0.00842 -0.00083 0.00726 2.25209 D82 0.20583 -0.00027 0.00597 0.00422 0.01011 0.21594 D83 3.13877 -0.00023 0.00948 -0.01618 -0.00670 3.13207 D84 -0.01702 0.00000 0.00461 -0.00317 0.00135 -0.01568 D85 -0.00886 -0.00001 0.00621 -0.00517 0.00125 -0.00761 D86 3.11853 0.00023 0.00134 0.00785 0.00930 3.12782 D87 -0.01616 0.00006 -0.01220 0.00978 -0.00251 -0.01867 D88 3.14003 -0.00018 -0.00715 -0.00361 -0.01072 3.12930 D89 3.12131 0.00025 -0.00886 0.01582 0.00682 3.12813 D90 -0.00569 0.00002 -0.00380 0.00243 -0.00140 -0.00709 Item Value Threshold Converged? Maximum Force 0.033099 0.002500 NO RMS Force 0.004633 0.001667 NO Maximum Displacement 0.306877 0.010000 NO RMS Displacement 0.089182 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.598180 0.000000 3 O 1.601265 2.467757 0.000000 4 O 1.615513 2.461887 2.568088 0.000000 5 O 7.232690 5.683605 8.007498 7.580306 0.000000 6 O 5.658805 4.341825 6.737359 6.224282 2.627421 7 O 4.378004 2.899957 5.000558 4.456884 3.477555 8 O 1.473556 2.652122 2.566177 2.613700 7.890715 9 O 6.425755 5.299358 7.352655 5.832638 4.142092 10 O 9.451959 8.444759 9.748734 8.657522 7.233905 11 N 6.551712 5.172764 7.056470 6.305161 3.483859 12 N 7.735316 6.645754 8.303622 7.011488 5.399682 13 C 2.640062 1.437841 3.849024 3.039066 4.742597 14 C 5.771460 4.254299 6.360770 5.839707 2.474155 15 C 3.919220 2.395031 4.806627 4.338278 3.320888 16 C 6.288229 4.792736 7.155114 6.416636 1.419408 17 C 5.179131 3.785961 6.248268 5.447524 2.427217 18 C 6.743006 5.538833 7.433189 6.195574 4.205229 19 C 8.488498 7.385119 8.826297 7.818855 6.075747 20 C 7.315187 5.966306 7.550161 7.098618 4.333085 21 C 8.221667 6.996608 8.396177 7.803410 5.525065 22 H 2.162385 3.339895 2.934631 0.972047 8.508183 23 H 2.164562 2.610511 0.971231 2.684435 7.848868 24 H 8.049535 6.492425 8.778850 8.299427 0.969375 25 H 6.589058 5.285239 7.697303 7.074935 2.460685 26 H 8.107604 7.138492 8.774035 7.226075 6.063571 27 H 2.910552 2.077712 4.271932 3.532613 5.012177 28 H 2.892494 2.080451 4.193584 2.672747 5.125662 29 H 6.200674 4.634447 6.590431 6.475692 2.435565 30 H 4.130365 2.581706 4.794593 4.891057 3.345096 31 H 6.890563 5.490342 7.849430 6.796143 2.079637 32 H 5.216429 4.029686 6.460399 5.224933 3.231323 33 H 7.338079 5.930857 7.429487 7.342893 4.239095 34 H 8.945317 7.744149 8.959243 8.571107 6.301800 6 7 8 9 10 6 O 0.000000 7 O 3.527953 0.000000 8 O 5.913365 5.461064 0.000000 9 O 4.708565 3.033202 7.381789 0.000000 10 O 8.773157 6.050427 10.761423 4.574358 0.000000 11 N 4.862125 2.326833 7.707443 2.309297 4.060457 12 N 6.636602 4.171042 8.926418 2.290015 2.285719 13 C 3.206122 2.401033 3.318010 4.323316 8.062397 14 C 3.550063 1.412366 6.792667 2.776138 5.515436 15 C 2.383035 1.428455 4.686716 3.751044 7.376518 16 C 2.502645 2.403516 7.045665 2.830771 6.392079 17 C 1.406493 2.362427 5.726799 3.363060 7.460280 18 C 5.258494 2.955721 7.855703 1.218025 3.597465 19 C 7.600995 4.880818 9.778869 3.620458 1.218529 20 C 5.995336 3.274710 8.574244 3.555117 3.576042 21 C 7.231465 4.420753 9.541323 4.073174 2.395415 22 H 7.046447 5.419486 2.753169 6.611113 9.347474 23 H 6.883561 4.663488 3.400538 6.995789 9.007032 24 H 3.555177 4.044745 8.776853 4.251140 6.865823 25 H 0.969497 4.202238 6.808317 4.884356 8.951358 26 H 7.120449 4.854403 9.245078 2.475221 2.485148 27 H 2.939929 3.338327 3.070546 5.024190 9.027646 28 H 3.783861 2.584085 3.646445 3.749730 7.556093 29 H 3.864345 2.077704 7.219573 3.827214 5.943165 30 H 2.422591 2.085637 4.803377 4.715322 8.048671 31 H 3.180673 3.055981 7.646054 2.225691 5.959119 32 H 2.083712 2.840399 5.697494 2.970239 7.412844 33 H 5.965817 3.387844 8.580461 4.386996 4.512516 34 H 8.117322 5.275598 10.304037 5.155791 2.699378 11 12 13 14 15 11 N 0.000000 12 N 2.336129 0.000000 13 C 4.603418 6.033290 0.000000 14 C 1.457281 3.679067 3.605013 0.000000 15 C 3.537328 5.359072 1.511069 2.292221 0.000000 16 C 2.558471 4.354381 3.755174 1.558671 2.437507 17 C 3.630418 5.294432 2.550860 2.438408 1.538786 18 C 1.406293 1.384911 4.798446 2.456915 4.035827 19 C 2.844694 1.409758 6.971124 4.299546 6.204428 20 C 1.386277 2.679286 5.656357 2.467011 4.578666 21 C 2.407223 2.385906 6.725488 3.724757 5.780902 22 H 7.212794 7.763405 3.908000 6.793381 5.269391 23 H 6.535109 7.709250 3.978235 5.988159 4.749078 24 H 3.461939 5.198666 5.569475 2.812947 4.138483 25 H 5.155486 6.818536 4.090582 3.953465 3.225491 26 H 3.242509 1.015369 6.451917 4.476241 5.937791 27 H 5.482083 6.923057 1.095595 4.374128 2.137873 28 H 4.473359 5.499585 1.095483 3.765947 2.149582 29 H 2.062903 4.397353 4.202505 1.099581 2.787899 30 H 4.098284 6.153556 2.151290 2.717899 1.100236 31 H 2.618473 3.855247 4.346473 2.198597 3.243380 32 H 3.938888 5.153246 2.632624 3.052145 2.176005 33 H 2.081603 3.761470 5.763735 2.582360 4.583213 34 H 3.391009 3.375670 7.602155 4.592424 6.640935 16 17 18 19 20 16 C 0.000000 17 C 1.558471 0.000000 18 C 3.040014 3.910527 0.000000 19 C 5.222638 6.301150 2.523089 0.000000 20 C 3.722285 4.862863 2.430844 2.432016 0.000000 21 C 4.876744 6.033927 2.855317 1.458260 1.347511 22 H 7.331899 6.317868 7.018163 8.576908 7.997303 23 H 6.958588 6.239389 6.941077 8.122728 6.902851 24 H 1.949370 3.254633 4.167805 5.763629 4.147730 25 H 2.620207 1.947519 5.478104 7.805860 6.297821 26 H 4.955837 5.770916 2.029799 2.070569 3.694548 27 H 4.190029 2.734660 5.641842 7.929853 6.593967 28 H 3.927429 2.863908 4.355261 6.541891 5.599712 29 H 2.152364 3.067502 3.341997 4.735566 2.499200 30 H 2.900746 2.148546 4.855276 6.850720 4.934926 31 H 1.092210 2.191004 2.629777 4.871443 3.862563 32 H 2.165798 1.100207 3.818654 6.328065 5.283853 33 H 3.898212 5.000365 3.368477 3.438508 1.085441 34 H 5.794802 6.975535 3.937870 2.188932 2.125966 21 22 23 24 25 21 C 0.000000 22 H 8.637432 0.000000 23 H 7.668301 3.162249 0.000000 24 H 5.219201 9.232141 8.548192 0.000000 25 H 7.491707 7.882579 7.828123 3.266394 0.000000 26 H 3.308656 7.897512 8.211898 5.870043 7.258107 27 H 7.702947 4.252742 4.616443 5.908386 3.807054 28 H 6.517820 3.498787 4.230432 5.856256 4.542637 29 H 3.844877 7.445643 6.196196 2.707670 4.257863 30 H 6.220335 5.811826 4.789631 4.215136 3.309458 31 H 4.804555 7.665675 7.628056 2.225615 3.082411 32 H 6.311942 6.017519 6.479850 3.922099 2.416684 33 H 2.135748 8.269917 6.789722 4.095839 6.310203 34 H 1.082692 9.392711 8.175139 5.943917 8.385659 26 27 28 29 30 26 H 0.000000 27 H 7.289879 0.000000 28 H 5.778335 1.793088 0.000000 29 H 5.290210 4.921579 4.572739 0.000000 30 H 6.824914 2.525782 3.058169 2.780773 0.000000 31 H 4.303771 4.771483 4.263493 2.958854 3.890919 32 H 5.444480 2.741828 2.554090 3.897618 3.033923 33 H 4.776113 6.669341 5.905421 2.145850 4.693389 34 H 4.220504 8.596876 7.452515 4.516841 6.971903 31 32 33 34 31 H 0.000000 32 H 2.285003 0.000000 33 H 4.290019 5.616900 0.000000 34 H 5.789856 7.325364 2.497486 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.074790 -1.092300 0.040840 2 8 0 -2.797019 -0.246654 0.495113 3 8 0 -4.338298 -1.972940 1.351980 4 8 0 -3.386796 -2.086537 -1.030626 5 8 0 1.554947 3.404919 0.667647 6 8 0 -0.878609 3.564247 -0.309983 7 8 0 0.056314 0.269567 0.537042 8 8 0 -5.278176 -0.385050 -0.431416 9 8 0 1.953146 0.121021 -1.825218 10 8 0 5.222426 -2.739630 -0.392306 11 7 0 2.368373 0.024716 0.444400 12 7 0 3.579820 -1.294946 -1.055062 13 6 0 -2.112150 0.607644 -0.436829 14 6 0 1.279105 0.947195 0.737993 15 6 0 -0.943941 1.254008 0.270864 16 6 0 1.245500 2.256503 -0.107016 17 6 0 -0.241440 2.336933 -0.566768 18 6 0 2.564010 -0.367890 -0.891731 19 6 0 4.371782 -1.926949 -0.074865 20 6 0 3.079341 -0.569955 1.475252 21 6 0 4.043649 -1.490097 1.277175 22 1 0 -4.058423 -2.610524 -1.498847 23 1 0 -3.553049 -2.477789 1.619934 24 1 0 2.520073 3.471594 0.729082 25 1 0 -0.324965 4.280577 -0.656787 26 1 0 3.752699 -1.567546 -2.017754 27 1 0 -2.796642 1.387933 -0.787467 28 1 0 -1.756276 0.015652 -1.287112 29 1 0 1.394296 1.248872 1.789088 30 1 0 -1.283906 1.720027 1.207757 31 1 0 1.905497 2.176788 -0.973603 32 1 0 -0.279546 2.070552 -1.633560 33 1 0 2.796840 -0.227496 2.465755 34 1 0 4.589281 -1.928428 2.103235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4045747 0.1471108 0.1202362 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1969.4456683832 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72167420 A.U. after 16 cycles Convg = 0.8080D-08 -V/T = 2.0076 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007948363 RMS 0.001318627 Step number 5 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.05D+00 RLast= 5.21D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00283 0.00825 0.01192 0.01341 Eigenvalues --- 0.01386 0.02019 0.02455 0.02461 0.02592 Eigenvalues --- 0.02659 0.02669 0.02737 0.02810 0.02854 Eigenvalues --- 0.02905 0.03121 0.03714 0.04280 0.04967 Eigenvalues --- 0.05082 0.05180 0.05303 0.05331 0.05403 Eigenvalues --- 0.05513 0.05563 0.05839 0.05882 0.06143 Eigenvalues --- 0.06285 0.07769 0.08447 0.10205 0.11529 Eigenvalues --- 0.13262 0.13788 0.14106 0.14369 0.14787 Eigenvalues --- 0.15706 0.15996 0.16000 0.16000 0.16005 Eigenvalues --- 0.16023 0.16063 0.17057 0.17665 0.19495 Eigenvalues --- 0.19629 0.21300 0.21994 0.22130 0.22324 Eigenvalues --- 0.22979 0.24379 0.24642 0.25001 0.25092 Eigenvalues --- 0.25571 0.26672 0.27058 0.27674 0.28062 Eigenvalues --- 0.33626 0.33941 0.34243 0.34259 0.34267 Eigenvalues --- 0.34674 0.37862 0.38396 0.40485 0.41500 Eigenvalues --- 0.41588 0.47845 0.48452 0.49221 0.50269 Eigenvalues --- 0.51317 0.51372 0.51754 0.55189 0.55981 Eigenvalues --- 0.61001 0.61205 0.63724 0.69238 0.77164 Eigenvalues --- 0.82325 0.93862 0.94128 0.96166 0.99840 Eigenvalues --- 1.025591000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.281 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.06539 -0.06539 Cosine: 0.995 > 0.970 Length: 1.005 GDIIS step was calculated using 2 of the last 5 vectors. Iteration 1 RMS(Cart)= 0.09836125 RMS(Int)= 0.00327062 Iteration 2 RMS(Cart)= 0.00496144 RMS(Int)= 0.00029678 Iteration 3 RMS(Cart)= 0.00001677 RMS(Int)= 0.00029657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029657 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02012 0.00443 0.00357 0.02055 0.02411 3.04424 R2 3.02595 0.00651 0.00387 0.02404 0.02791 3.05386 R3 3.05288 0.00795 0.00453 0.02810 0.03263 3.08550 R4 2.78462 -0.00047 0.00006 0.00075 0.00081 2.78543 R5 2.71712 0.00290 0.00267 0.01649 0.01916 2.73629 R6 1.83536 0.00041 0.00165 0.00811 0.00976 1.84512 R7 1.83690 -0.00031 0.00180 0.00755 0.00935 1.84626 R8 2.68229 0.00114 -0.00024 0.00221 0.00196 2.68426 R9 1.83185 -0.00012 -0.00017 -0.00111 -0.00128 1.83058 R10 2.65789 0.00042 -0.00049 -0.00071 -0.00120 2.65669 R11 1.83208 0.00016 -0.00009 -0.00022 -0.00031 1.83177 R12 2.66899 0.00017 -0.00109 -0.00284 -0.00408 2.66491 R13 2.69939 0.00086 -0.00009 0.00229 0.00239 2.70177 R14 2.30173 0.00232 -0.00044 0.00098 0.00054 2.30227 R15 2.30269 0.00034 -0.00071 -0.00212 -0.00283 2.29986 R16 2.75386 0.00343 0.00078 0.01174 0.01252 2.76639 R17 2.65751 0.00199 0.00124 0.00923 0.01068 2.66819 R18 2.61968 -0.00138 0.00058 0.00023 0.00084 2.62052 R19 2.61710 -0.00183 0.00113 0.00218 0.00348 2.62059 R20 2.66406 0.00117 0.00234 0.01197 0.01430 2.67835 R21 1.91877 -0.00078 0.00136 0.00481 0.00617 1.92494 R22 2.85551 0.00012 -0.00032 -0.00136 -0.00168 2.85382 R23 2.07037 -0.00002 -0.00015 -0.00064 -0.00078 2.06959 R24 2.07016 -0.00037 -0.00007 -0.00138 -0.00145 2.06871 R25 2.94546 0.00105 0.00032 0.00432 0.00436 2.94982 R26 2.07791 -0.00007 0.00000 -0.00023 -0.00022 2.07769 R27 2.90788 0.00018 0.00021 0.00147 0.00193 2.90982 R28 2.07914 -0.00032 -0.00005 -0.00104 -0.00109 2.07806 R29 2.94508 -0.00017 0.00024 -0.00121 -0.00097 2.94411 R30 2.06398 -0.00168 0.00017 -0.00446 -0.00430 2.05968 R31 2.07909 -0.00024 0.00010 -0.00031 -0.00020 2.07889 R32 2.75571 -0.00130 0.00199 0.00603 0.00780 2.76351 R33 2.54643 0.00096 -0.00023 0.00103 0.00062 2.54705 R34 2.05119 -0.00052 0.00162 0.00613 0.00776 2.05894 R35 2.04599 -0.00070 0.00161 0.00562 0.00723 2.05322 A1 1.76179 0.00022 -0.00215 -0.00747 -0.00965 1.75213 A2 1.74536 0.00058 -0.00161 -0.00486 -0.00652 1.73884 A3 2.08296 -0.00058 0.00177 0.00436 0.00615 2.08911 A4 1.84906 0.00015 -0.00059 -0.00188 -0.00254 1.84652 A5 1.97359 0.00046 0.00097 0.00691 0.00789 1.98148 A6 2.01597 -0.00068 0.00093 0.00057 0.00150 2.01747 A7 2.10711 -0.00159 -0.00323 -0.01947 -0.02271 2.08441 A8 1.95922 0.00017 -0.00398 -0.01439 -0.01836 1.94085 A9 1.93582 0.00018 -0.00300 -0.01157 -0.01457 1.92125 A10 1.88314 -0.00038 0.00085 0.00077 0.00161 1.88476 A11 1.89730 -0.00138 0.00097 -0.00519 -0.00422 1.89308 A12 1.87770 0.00077 0.00075 0.01372 0.01325 1.89095 A13 2.06249 0.00529 -0.00167 0.01474 0.01255 2.07505 A14 2.10027 -0.00376 0.00061 -0.01502 -0.01486 2.08541 A15 2.11228 -0.00160 0.00085 -0.00427 -0.00319 2.10909 A16 2.25254 -0.00028 0.00143 0.00455 0.00634 2.25888 A17 2.00030 0.00062 -0.00080 0.00045 -0.00054 1.99975 A18 2.02998 -0.00035 -0.00064 -0.00515 -0.00597 2.02401 A19 1.89530 0.00022 -0.00094 -0.00329 -0.00423 1.89107 A20 1.91029 -0.00002 -0.00083 -0.00212 -0.00294 1.90735 A21 1.91425 0.00002 -0.00012 -0.00093 -0.00105 1.91320 A22 1.90525 0.00007 0.00043 0.00297 0.00338 1.90863 A23 1.92146 -0.00042 0.00084 -0.00006 0.00077 1.92223 A24 1.91710 0.00013 0.00061 0.00334 0.00394 1.92104 A25 1.89100 -0.00112 -0.00053 -0.00252 -0.00283 1.88818 A26 1.88307 -0.00054 0.00089 0.01010 0.00982 1.89289 A27 1.93728 0.00050 0.00165 0.00477 0.00665 1.94393 A28 2.02488 0.00360 -0.00219 0.01804 0.01629 2.04117 A29 1.86288 -0.00111 -0.00079 -0.01647 -0.01738 1.84550 A30 1.86505 -0.00132 0.00122 -0.01416 -0.01280 1.85225 A31 1.91116 0.00038 -0.00069 -0.00245 -0.00303 1.90813 A32 1.84082 -0.00019 0.00078 0.00332 0.00371 1.84454 A33 1.92794 -0.00021 0.00006 0.00130 0.00147 1.92941 A34 1.98126 0.00030 -0.00015 -0.00041 -0.00028 1.98098 A35 1.91889 -0.00025 0.00079 -0.00035 0.00036 1.91925 A36 1.88232 -0.00004 -0.00079 -0.00119 -0.00203 1.88029 A37 1.95958 -0.00022 0.00019 -0.00336 -0.00292 1.95666 A38 1.90419 0.00016 -0.00081 -0.00633 -0.00680 1.89739 A39 1.93942 -0.00003 0.00132 0.00306 0.00418 1.94360 A40 1.79656 0.00040 0.00004 0.00127 0.00024 1.79680 A41 1.93457 0.00005 -0.00077 0.00211 0.00165 1.93623 A42 1.92436 -0.00032 -0.00010 0.00300 0.00321 1.92757 A43 1.88378 -0.00015 -0.00045 -0.00140 -0.00156 1.88222 A44 2.00799 -0.00000 -0.00008 -0.00340 -0.00333 2.00466 A45 1.95262 -0.00006 0.00109 0.00251 0.00347 1.95609 A46 1.81179 0.00025 -0.00024 -0.00057 -0.00148 1.81032 A47 1.91943 0.00017 0.00016 0.00269 0.00294 1.92237 A48 1.88241 -0.00017 -0.00055 0.00019 -0.00016 1.88224 A49 2.14877 0.00235 -0.00071 0.00956 0.00703 2.15580 A50 2.14858 -0.00315 0.00207 -0.00276 -0.00250 2.14608 A51 1.98337 0.00101 -0.00151 0.00005 -0.00230 1.98107 A52 2.10601 -0.00022 0.00018 -0.00008 0.00011 2.10612 A53 2.21231 0.00019 0.00133 0.00662 0.00796 2.22027 A54 1.96486 0.00004 -0.00152 -0.00652 -0.00810 1.95676 A55 2.15391 0.00111 0.00013 0.00606 0.00626 2.16017 A56 1.99298 0.00004 -0.00142 -0.00489 -0.00636 1.98662 A57 2.13628 -0.00115 0.00129 -0.00118 0.00006 2.13634 A58 2.09656 -0.00024 0.00054 0.00135 0.00168 2.09824 A59 2.06316 0.00024 -0.00073 -0.00187 -0.00253 2.06064 A60 2.12344 -0.00000 0.00020 0.00044 0.00071 2.12416 D1 3.03161 0.00043 -0.00009 0.00789 0.00786 3.03948 D2 1.13700 0.00007 0.00159 0.01302 0.01455 1.15155 D3 -1.07825 0.00085 0.00056 0.01353 0.01408 -1.06417 D4 -0.95927 0.00032 0.00293 0.02299 0.02589 -0.93339 D5 0.85307 0.00106 0.00025 0.01470 0.01497 0.86804 D6 3.07806 0.00061 0.00166 0.01876 0.02043 3.09849 D7 -3.01508 0.00180 0.00184 0.03555 0.03741 -2.97767 D8 1.44374 0.00133 0.00489 0.04569 0.05056 1.49431 D9 -0.75563 0.00108 0.00345 0.03774 0.04118 -0.71445 D10 -3.12725 0.00010 -0.00090 -0.00504 -0.00593 -3.13318 D11 1.07753 -0.00010 -0.00036 -0.00546 -0.00583 1.07170 D12 -1.02682 -0.00026 -0.00052 -0.00768 -0.00819 -1.03501 D13 1.44037 0.00015 0.00602 0.05131 0.05779 1.49816 D14 -2.86283 0.00060 0.00569 0.04722 0.05246 -2.81037 D15 -0.73745 0.00028 0.00589 0.04872 0.05461 -0.68284 D16 2.90788 -0.00101 -0.00958 -0.12017 -0.13000 2.77788 D17 0.89463 -0.00122 -0.00893 -0.11654 -0.12521 0.76943 D18 -1.26133 -0.00094 -0.00901 -0.11619 -0.12522 -1.38655 D19 -2.72387 -0.00222 0.00641 0.04979 0.05635 -2.66752 D20 -0.51871 0.00116 0.00393 0.07700 0.08123 -0.43747 D21 1.51925 -0.00048 0.00675 0.06855 0.07534 1.59459 D22 2.77957 -0.00043 -0.00298 -0.03972 -0.04284 2.73672 D23 0.64158 -0.00088 -0.00288 -0.03984 -0.04303 0.59855 D24 -1.38786 -0.00063 -0.00241 -0.04091 -0.04343 -1.43129 D25 1.20756 -0.00097 0.00036 -0.09293 -0.09296 1.11460 D26 -0.91247 -0.00188 0.00117 -0.11658 -0.11511 -1.02759 D27 -2.98822 -0.00160 0.00159 -0.09773 -0.09608 -3.08430 D28 -1.79863 -0.00028 0.00219 -0.05497 -0.05316 -1.85179 D29 2.36452 -0.00119 0.00300 -0.07863 -0.07532 2.28920 D30 0.28878 -0.00091 0.00341 -0.05978 -0.05628 0.23249 D31 0.12606 -0.00152 0.00668 -0.04370 -0.03711 0.08894 D32 -3.08892 0.00153 0.00069 0.05797 0.05900 -3.02993 D33 3.13127 -0.00239 0.00482 -0.08279 -0.07838 3.05288 D34 -0.08371 0.00067 -0.00116 0.01889 0.01772 -0.06598 D35 3.07101 -0.00025 -0.00123 -0.03180 -0.03288 3.03813 D36 -0.07540 -0.00036 -0.00180 -0.03682 -0.03843 -0.11382 D37 0.06873 -0.00007 0.00081 0.00580 0.00650 0.07523 D38 -3.07767 -0.00018 0.00024 0.00078 0.00095 -3.07672 D39 3.12998 0.00235 -0.00477 0.06829 0.06324 -3.08996 D40 0.06176 -0.00097 0.00118 -0.03397 -0.03271 0.02905 D41 -0.04234 0.00217 -0.00518 0.06191 0.05647 0.01413 D42 -3.11056 -0.00115 0.00077 -0.04034 -0.03948 3.13315 D43 3.12633 0.00028 -0.00020 0.01045 0.01025 3.13659 D44 -0.01704 0.00062 -0.00068 0.02191 0.02111 0.00408 D45 0.01590 0.00045 0.00023 0.01683 0.01702 0.03292 D46 -3.12747 0.00080 -0.00026 0.02829 0.02788 -3.09959 D47 1.22462 -0.00024 0.00225 -0.00465 -0.00228 1.22234 D48 -3.00668 -0.00003 0.00266 -0.00239 0.00017 -3.00651 D49 -0.89660 -0.00006 0.00211 -0.00447 -0.00238 -0.89898 D50 -2.97700 -0.00009 0.00094 -0.00741 -0.00636 -2.98335 D51 -0.92511 0.00011 0.00135 -0.00516 -0.00391 -0.92902 D52 1.18497 0.00008 0.00080 -0.00723 -0.00646 1.17851 D53 -0.87134 -0.00015 0.00247 -0.00145 0.00114 -0.87019 D54 1.18055 0.00006 0.00288 0.00081 0.00359 1.18414 D55 -2.99255 0.00003 0.00233 -0.00127 0.00104 -2.99151 D56 2.22822 -0.00058 -0.00406 -0.08953 -0.09381 2.13441 D57 0.18287 -0.00088 -0.00321 -0.08124 -0.08459 0.09828 D58 -1.87448 -0.00075 -0.00276 -0.08642 -0.08924 -1.96372 D59 -1.93071 -0.00000 -0.00557 -0.07272 -0.07831 -2.00902 D60 2.30713 -0.00031 -0.00473 -0.06443 -0.06909 2.23803 D61 0.24978 -0.00018 -0.00428 -0.06961 -0.07374 0.17604 D62 0.14385 -0.00016 -0.00705 -0.09283 -0.09982 0.04403 D63 -1.90150 -0.00047 -0.00620 -0.08454 -0.09061 -1.99211 D64 2.32434 -0.00033 -0.00575 -0.08971 -0.09525 2.22908 D65 -2.63648 0.00047 0.00128 -0.00746 -0.00612 -2.64260 D66 -0.49785 0.00052 0.00083 -0.01242 -0.01155 -0.50941 D67 1.51219 0.00053 0.00013 -0.01130 -0.01121 1.50099 D68 1.55437 -0.00005 0.00171 -0.00640 -0.00468 1.54969 D69 -2.59019 0.00001 0.00125 -0.01136 -0.01012 -2.60031 D70 -0.58015 0.00001 0.00056 -0.01025 -0.00977 -0.58991 D71 -0.57615 0.00011 0.00137 -0.00483 -0.00351 -0.57966 D72 1.56248 0.00016 0.00092 -0.00979 -0.00894 1.55354 D73 -2.71067 0.00017 0.00022 -0.00868 -0.00859 -2.71926 D74 0.15763 0.00026 0.00078 0.05701 0.05780 0.21543 D75 -1.89663 0.00028 0.00153 0.06088 0.06239 -1.83424 D76 2.35041 0.00004 0.00172 0.05801 0.05983 2.41023 D77 2.24182 0.00028 0.00064 0.05090 0.05147 2.29329 D78 0.18756 0.00030 0.00140 0.05477 0.05606 0.24363 D79 -1.84859 0.00006 0.00158 0.05190 0.05350 -1.79509 D80 -1.97684 0.00040 -0.00028 0.05541 0.05500 -1.92184 D81 2.25209 0.00042 0.00047 0.05928 0.05960 2.31169 D82 0.21594 0.00018 0.00066 0.05641 0.05703 0.27297 D83 3.13207 0.00047 -0.00044 0.01835 0.01787 -3.13324 D84 -0.01568 0.00015 0.00009 0.00549 0.00559 -0.01009 D85 -0.00761 0.00010 0.00008 0.00606 0.00615 -0.00146 D86 3.12782 -0.00022 0.00061 -0.00681 -0.00613 3.12170 D87 -0.01867 -0.00041 -0.00016 -0.01907 -0.01914 -0.03781 D88 3.12930 -0.00009 -0.00070 -0.00574 -0.00639 3.12291 D89 3.12813 -0.00030 0.00045 -0.01365 -0.01312 3.11501 D90 -0.00709 0.00003 -0.00009 -0.00032 -0.00037 -0.00746 Item Value Threshold Converged? Maximum Force 0.007948 0.002500 NO RMS Force 0.001319 0.001667 YES Maximum Displacement 0.585735 0.010000 NO RMS Displacement 0.098414 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610940 0.000000 3 O 1.616032 2.479048 0.000000 4 O 1.632777 2.478095 2.591182 0.000000 5 O 7.194964 5.636696 7.973954 7.550625 0.000000 6 O 5.655040 4.344387 6.749631 6.223070 2.620779 7 O 4.385860 2.897009 5.023173 4.453420 3.444409 8 O 1.473987 2.668426 2.585764 2.630176 7.846782 9 O 6.162227 5.087903 7.121445 5.505667 4.368827 10 O 9.314495 8.344586 9.639912 8.443774 7.373808 11 N 6.532611 5.157917 7.074896 6.239435 3.536161 12 N 7.561421 6.512377 8.159231 6.766633 5.561670 13 C 2.642712 1.447981 3.864917 3.043923 4.709126 14 C 5.781222 4.259622 6.394539 5.820586 2.474532 15 C 3.926352 2.398780 4.828275 4.341891 3.279506 16 C 6.296748 4.796973 7.179782 6.420966 1.420448 17 C 5.182654 3.792841 6.268404 5.448312 2.421744 18 C 6.606642 5.430985 7.330876 6.002600 4.350710 19 C 8.388430 7.311573 8.758333 7.649135 6.199525 20 C 7.353346 5.997840 7.633307 7.083264 4.336125 21 C 8.221837 6.997509 8.439317 7.743459 5.566845 22 H 2.171599 3.353700 2.973414 0.976997 8.470911 23 H 2.169390 2.593987 0.976397 2.697063 7.791477 24 H 8.036886 6.471161 8.778155 8.294775 0.968700 25 H 6.605896 5.291736 7.711486 7.103635 2.384050 26 H 7.848847 6.944436 8.539146 6.884053 6.272553 27 H 2.900824 2.084091 4.275506 3.534923 4.987031 28 H 2.889868 2.087935 4.205478 2.667412 5.109054 29 H 6.256899 4.681897 6.664886 6.489060 2.415522 30 H 4.140243 2.582930 4.817589 4.899564 3.279555 31 H 6.933291 5.528170 7.910788 6.842383 2.081689 32 H 5.222654 4.043877 6.483064 5.226475 3.244968 33 H 7.455066 6.025831 7.600226 7.408239 4.157831 34 H 8.987134 7.776892 9.049573 8.552148 6.314977 6 7 8 9 10 6 O 0.000000 7 O 3.532185 0.000000 8 O 5.898225 5.462506 0.000000 9 O 4.735766 2.957330 7.109002 0.000000 10 O 8.797150 6.030193 10.612567 4.579589 0.000000 11 N 4.871822 2.328141 7.677383 2.318976 4.071287 12 N 6.654118 4.132391 8.741790 2.290370 2.291246 13 C 3.201554 2.398741 3.313798 4.124778 7.969624 14 C 3.570942 1.410209 6.796753 2.806462 5.529205 15 C 2.382032 1.429718 4.686735 3.663740 7.351720 16 C 2.499034 2.412266 7.041973 3.002077 6.465775 17 C 1.405859 2.367569 5.718580 3.371157 7.460463 18 C 5.271200 2.924436 7.707552 1.218311 3.606300 19 C 7.626132 4.869300 9.668752 3.630363 1.217033 20 C 6.007390 3.292314 8.602613 3.560051 3.581838 21 C 7.246573 4.428468 9.531940 4.079955 2.402590 22 H 7.023646 5.417605 2.748048 6.263452 9.122884 23 H 6.874664 4.663179 3.413883 6.754701 8.888397 24 H 3.527465 4.045473 8.749257 4.555972 7.087240 25 H 0.969333 4.175159 6.827950 4.975583 8.967896 26 H 7.144183 4.799283 8.974038 2.475174 2.487824 27 H 2.938222 3.338638 3.052289 4.846643 8.940352 28 H 3.781142 2.580568 3.634412 3.492723 7.421271 29 H 3.938442 2.080362 7.282953 3.861260 5.929162 30 H 2.420313 2.087329 4.809841 4.663131 8.058743 31 H 3.156768 3.100561 7.667544 2.532349 6.066082 32 H 2.085467 2.841976 5.690710 2.919285 7.360242 33 H 5.972221 3.424584 8.688114 4.393649 4.522915 34 H 8.133753 5.293835 10.337309 5.166098 2.709635 11 12 13 14 15 11 N 0.000000 12 N 2.340650 0.000000 13 C 4.569907 5.909667 0.000000 14 C 1.463909 3.693362 3.600274 0.000000 15 C 3.535962 5.313547 1.510179 2.302571 0.000000 16 C 2.578954 4.449592 3.756290 1.560979 2.436492 17 C 3.617124 5.290398 2.550741 2.440045 1.539809 18 C 1.411946 1.386755 4.689276 2.476676 3.995186 19 C 2.857220 1.417323 6.897979 4.315059 6.189898 20 C 1.386722 2.678457 5.659055 2.462596 4.598980 21 C 2.411952 2.389119 6.705807 3.725430 5.790080 22 H 7.145675 7.504949 3.897764 6.772741 5.264045 23 H 6.537006 7.553425 3.972618 5.997742 4.746944 24 H 3.561064 5.445429 5.552802 2.840716 4.117673 25 H 5.120581 6.848847 4.106585 3.916573 3.207119 26 H 3.250730 1.018634 6.283358 4.496270 5.872049 27 H 5.453054 6.809021 1.095180 4.376755 2.139258 28 H 4.407527 5.331432 1.094716 3.742887 2.148782 29 H 2.055491 4.394504 4.242968 1.099464 2.840395 30 H 4.132183 6.141340 2.150339 2.752081 1.099660 31 H 2.637437 4.008284 4.376491 2.200134 3.263578 32 H 3.878577 5.094997 2.638618 3.026372 2.178976 33 H 2.081044 3.764397 5.813100 2.565655 4.627102 34 H 3.398292 3.383241 7.606713 4.591276 6.663330 16 17 18 19 20 16 C 0.000000 17 C 1.557956 0.000000 18 C 3.135109 3.904123 0.000000 19 C 5.289356 6.303051 2.535404 0.000000 20 C 3.707984 4.850434 2.433963 2.437096 0.000000 21 C 4.887765 6.025197 2.862590 1.462386 1.347841 22 H 7.326492 6.301661 6.814768 8.401314 7.987990 23 H 6.961858 6.237859 6.826587 8.042614 6.970432 24 H 1.950882 3.243989 4.384082 5.961978 4.186398 25 H 2.565735 1.944041 5.498890 7.813635 6.238653 26 H 5.083943 5.773629 2.033659 2.076224 3.696528 27 H 4.193622 2.738795 5.542439 7.862704 6.598304 28 H 3.933927 2.865507 4.204556 6.428237 5.568171 29 H 2.144492 3.104980 3.351862 4.723305 2.463211 30 H 2.893108 2.147494 4.847636 6.871138 4.994306 31 H 1.089936 2.191190 2.784672 4.964960 3.830554 32 H 2.165145 1.100101 3.756979 6.278121 5.227967 33 H 3.835560 4.983276 3.373507 3.447316 1.089546 34 H 5.789794 6.968215 3.948998 2.194131 2.129901 21 22 23 24 25 21 C 0.000000 22 H 8.583056 0.000000 23 H 7.698416 3.207299 0.000000 24 H 5.310924 9.220278 8.528748 0.000000 25 H 7.450250 7.896201 7.812706 3.153280 0.000000 26 H 3.313630 7.529104 7.968388 6.175390 7.325477 27 H 7.685861 4.230221 4.601742 5.889945 3.846505 28 H 6.462062 3.477035 4.224466 5.856029 4.575116 29 H 3.810967 7.461606 6.235037 2.694335 4.241527 30 H 6.267093 5.813911 4.787296 4.173326 3.264097 31 H 4.810852 7.700406 7.673103 2.215435 3.018083 32 H 6.256575 5.997305 6.481920 3.923824 2.462208 33 H 2.139554 8.346820 6.944189 4.022189 6.213896 34 H 1.086518 9.384926 8.253515 5.996417 8.330077 26 27 28 29 30 26 H 0.000000 27 H 7.132636 0.000000 28 H 5.559375 1.794597 0.000000 29 H 5.296885 4.978536 4.583201 0.000000 30 H 6.790638 2.525028 3.056848 2.874205 0.000000 31 H 4.516254 4.794604 4.308644 2.925095 3.894165 32 H 5.392938 2.755579 2.561125 3.903533 3.035767 33 H 4.781646 6.717158 5.921909 2.086292 4.779022 34 H 4.229329 8.602659 7.421654 4.475451 7.032771 31 32 33 34 31 H 0.000000 32 H 2.293214 0.000000 33 H 4.195571 5.564901 0.000000 34 H 5.771488 7.274090 2.502734 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.021958 -1.115360 0.075288 2 8 0 -2.755999 -0.231084 0.534125 3 8 0 -4.308148 -1.941723 1.434251 4 8 0 -3.274245 -2.160856 -0.931600 5 8 0 1.472234 3.494667 0.648884 6 8 0 -0.904837 3.573464 -0.451937 7 8 0 0.083054 0.343541 0.581504 8 8 0 -5.217965 -0.449670 -0.471578 9 8 0 1.753563 -0.099917 -1.818193 10 8 0 5.122731 -2.833431 -0.352163 11 7 0 2.390349 0.088589 0.403657 12 7 0 3.451223 -1.422771 -1.034737 13 6 0 -2.072436 0.592433 -0.441175 14 6 0 1.309838 1.026323 0.713787 15 6 0 -0.929086 1.297126 0.249331 16 6 0 1.241916 2.333674 -0.136433 17 6 0 -0.234711 2.350920 -0.632924 18 6 0 2.477618 -0.444365 -0.900925 19 6 0 4.322233 -1.965471 -0.057177 20 6 0 3.171348 -0.417090 1.431922 21 6 0 4.109948 -1.369216 1.261151 22 1 0 -3.936287 -2.687924 -1.419885 23 1 0 -3.503816 -2.399779 1.745033 24 1 0 2.429097 3.637203 0.698643 25 1 0 -0.310784 4.291591 -0.718396 26 1 0 3.522985 -1.824196 -1.968185 27 1 0 -2.770466 1.336756 -0.838867 28 1 0 -1.692409 -0.037144 -1.252110 29 1 0 1.480877 1.345681 1.751851 30 1 0 -1.292752 1.805036 1.154332 31 1 0 1.927405 2.284193 -0.982375 32 1 0 -0.240576 2.027937 -1.684527 33 1 0 2.966729 0.033634 2.402534 34 1 0 4.715243 -1.729251 2.088505 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3928193 0.1508610 0.1216465 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1968.6999699035 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72223284 A.U. after 13 cycles Convg = 0.8929D-08 -V/T = 2.0078 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.005889300 RMS 0.001500223 Step number 6 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.19D-01 RLast= 5.10D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00232 0.00276 0.00717 0.01090 0.01339 Eigenvalues --- 0.01527 0.02062 0.02449 0.02461 0.02596 Eigenvalues --- 0.02659 0.02670 0.02737 0.02810 0.02858 Eigenvalues --- 0.02960 0.03600 0.03683 0.04297 0.04934 Eigenvalues --- 0.05013 0.05263 0.05300 0.05428 0.05513 Eigenvalues --- 0.05556 0.05597 0.05825 0.05857 0.06161 Eigenvalues --- 0.06346 0.07751 0.08462 0.10240 0.11523 Eigenvalues --- 0.13303 0.13768 0.14066 0.14306 0.15160 Eigenvalues --- 0.15841 0.15986 0.15996 0.15998 0.16004 Eigenvalues --- 0.16017 0.16051 0.17228 0.18743 0.19501 Eigenvalues --- 0.19631 0.21287 0.21995 0.22131 0.22373 Eigenvalues --- 0.23428 0.24317 0.24567 0.24997 0.25201 Eigenvalues --- 0.25573 0.27039 0.27618 0.28025 0.30675 Eigenvalues --- 0.33626 0.33937 0.34247 0.34259 0.34263 Eigenvalues --- 0.35193 0.37972 0.38552 0.41439 0.41527 Eigenvalues --- 0.42024 0.48450 0.49206 0.49361 0.50431 Eigenvalues --- 0.51321 0.51376 0.52490 0.54999 0.56367 Eigenvalues --- 0.61012 0.61708 0.63570 0.69498 0.77160 Eigenvalues --- 0.81609 0.93820 0.94052 0.96114 0.99843 Eigenvalues --- 1.026801000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.793 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.64102 0.35898 Cosine: 0.793 > 0.500 Length: 1.261 GDIIS step was calculated using 2 of the last 6 vectors. Iteration 1 RMS(Cart)= 0.03795909 RMS(Int)= 0.00054541 Iteration 2 RMS(Cart)= 0.00076217 RMS(Int)= 0.00008208 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00008208 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04424 -0.00356 -0.00866 0.00599 -0.00267 3.04157 R2 3.05386 -0.00335 -0.01002 0.00813 -0.00189 3.05197 R3 3.08550 -0.00278 -0.01171 0.01011 -0.00160 3.08390 R4 2.78543 -0.00162 -0.00029 -0.00040 -0.00070 2.78474 R5 2.73629 -0.00151 -0.00688 0.00565 -0.00123 2.73505 R6 1.84512 -0.00404 -0.00350 0.00024 -0.00327 1.84186 R7 1.84626 -0.00448 -0.00336 -0.00070 -0.00406 1.84220 R8 2.68426 -0.00034 -0.00071 0.00119 0.00048 2.68474 R9 1.83058 0.00060 0.00046 0.00016 0.00062 1.83120 R10 2.65669 0.00136 0.00043 0.00221 0.00264 2.65932 R11 1.83177 0.00048 0.00011 0.00044 0.00055 1.83233 R12 2.66491 -0.00090 0.00146 -0.00116 0.00034 2.66525 R13 2.70177 -0.00010 -0.00086 0.00244 0.00150 2.70328 R14 2.30227 0.00048 -0.00019 0.00169 0.00150 2.30377 R15 2.29986 0.00074 0.00102 0.00036 0.00137 2.30123 R16 2.76639 -0.00221 -0.00450 0.00313 -0.00137 2.76502 R17 2.66819 -0.00543 -0.00383 -0.00160 -0.00549 2.66270 R18 2.62052 -0.00207 -0.00030 -0.00245 -0.00276 2.61776 R19 2.62059 -0.00382 -0.00125 -0.00335 -0.00464 2.61595 R20 2.67835 -0.00273 -0.00513 0.00238 -0.00274 2.67561 R21 1.92494 -0.00358 -0.00221 -0.00173 -0.00394 1.92100 R22 2.85382 0.00046 0.00060 0.00001 0.00061 2.85444 R23 2.06959 0.00007 0.00028 0.00001 0.00029 2.06989 R24 2.06871 -0.00017 0.00052 -0.00100 -0.00048 2.06824 R25 2.94982 -0.00152 -0.00157 -0.00140 -0.00286 2.94696 R26 2.07769 -0.00009 0.00008 -0.00035 -0.00027 2.07742 R27 2.90982 0.00013 -0.00069 -0.00033 -0.00110 2.90872 R28 2.07806 -0.00031 0.00039 -0.00110 -0.00071 2.07734 R29 2.94411 -0.00022 0.00035 -0.00276 -0.00239 2.94172 R30 2.05968 0.00217 0.00154 0.00097 0.00251 2.06219 R31 2.07889 -0.00046 0.00007 -0.00113 -0.00106 2.07783 R32 2.76351 -0.00342 -0.00280 -0.00197 -0.00472 2.75879 R33 2.54705 0.00024 -0.00022 0.00153 0.00135 2.54840 R34 2.05894 -0.00335 -0.00278 -0.00158 -0.00436 2.05458 R35 2.05322 -0.00328 -0.00260 -0.00184 -0.00443 2.04879 A1 1.75213 0.00112 0.00347 0.00105 0.00452 1.75665 A2 1.73884 0.00154 0.00234 0.00249 0.00483 1.74367 A3 2.08911 -0.00101 -0.00221 -0.00215 -0.00436 2.08475 A4 1.84652 0.00010 0.00091 0.00025 0.00116 1.84768 A5 1.98148 -0.00025 -0.00283 0.00268 -0.00015 1.98133 A6 2.01747 -0.00104 -0.00054 -0.00371 -0.00425 2.01322 A7 2.08441 -0.00018 0.00815 -0.00790 0.00025 2.08466 A8 1.94085 0.00054 0.00659 -0.00027 0.00632 1.94717 A9 1.92125 0.00052 0.00523 -0.00103 0.00420 1.92546 A10 1.88476 0.00019 -0.00058 0.00046 -0.00012 1.88464 A11 1.89308 -0.00045 0.00151 -0.00587 -0.00436 1.88872 A12 1.89095 0.00078 -0.00476 0.01243 0.00805 1.89900 A13 2.07505 -0.00589 -0.00451 -0.00393 -0.00829 2.06675 A14 2.08541 0.00514 0.00533 0.00334 0.00881 2.09421 A15 2.10909 0.00082 0.00115 -0.00044 0.00066 2.10975 A16 2.25888 -0.00172 -0.00228 -0.00298 -0.00534 2.25354 A17 1.99975 0.00090 0.00020 0.00324 0.00348 2.00323 A18 2.02401 0.00083 0.00214 -0.00024 0.00195 2.02595 A19 1.89107 0.00038 0.00152 -0.00008 0.00144 1.89251 A20 1.90735 -0.00004 0.00106 0.00090 0.00195 1.90930 A21 1.91320 -0.00011 0.00038 -0.00107 -0.00070 1.91250 A22 1.90863 -0.00001 -0.00122 0.00165 0.00044 1.90907 A23 1.92223 -0.00037 -0.00028 -0.00329 -0.00356 1.91867 A24 1.92104 0.00015 -0.00141 0.00189 0.00048 1.92151 A25 1.88818 0.00277 0.00101 0.00255 0.00341 1.89159 A26 1.89289 -0.00054 -0.00353 -0.00065 -0.00384 1.88905 A27 1.94393 -0.00112 -0.00239 -0.00319 -0.00564 1.93829 A28 2.04117 -0.00498 -0.00585 -0.00744 -0.01342 2.02775 A29 1.84550 0.00143 0.00624 0.00216 0.00847 1.85397 A30 1.85225 0.00240 0.00460 0.00647 0.01104 1.86329 A31 1.90813 0.00070 0.00109 -0.00016 0.00090 1.90903 A32 1.84454 -0.00083 -0.00133 -0.00044 -0.00167 1.84287 A33 1.92941 -0.00001 -0.00053 0.00040 -0.00015 1.92925 A34 1.98098 -0.00033 0.00010 -0.00148 -0.00145 1.97953 A35 1.91925 -0.00031 -0.00013 -0.00162 -0.00172 1.91752 A36 1.88029 0.00077 0.00073 0.00341 0.00415 1.88444 A37 1.95666 -0.00010 0.00105 -0.00209 -0.00114 1.95552 A38 1.89739 0.00015 0.00244 0.00236 0.00467 1.90206 A39 1.94360 -0.00046 -0.00150 -0.00513 -0.00657 1.93703 A40 1.79680 0.00062 -0.00009 0.00452 0.00478 1.80158 A41 1.93623 -0.00043 -0.00059 -0.00165 -0.00238 1.93385 A42 1.92757 0.00032 -0.00115 0.00297 0.00174 1.92932 A43 1.88222 0.00077 0.00056 0.00548 0.00594 1.88816 A44 2.00466 0.00001 0.00120 0.00010 0.00123 2.00590 A45 1.95609 -0.00043 -0.00125 -0.00234 -0.00354 1.95255 A46 1.81032 -0.00026 0.00053 -0.00073 -0.00001 1.81031 A47 1.92237 -0.00016 -0.00106 -0.00143 -0.00250 1.91987 A48 1.88224 0.00009 0.00006 -0.00101 -0.00101 1.88124 A49 2.15580 -0.00322 -0.00252 -0.00343 -0.00550 2.15029 A50 2.14608 0.00175 0.00090 0.00047 0.00181 2.14789 A51 1.98107 0.00153 0.00083 0.00287 0.00390 1.98498 A52 2.10612 -0.00063 -0.00004 -0.00160 -0.00165 2.10447 A53 2.22027 -0.00108 -0.00286 -0.00005 -0.00291 2.21736 A54 1.95676 0.00172 0.00291 0.00167 0.00460 1.96135 A55 2.16017 -0.00137 -0.00225 0.00049 -0.00179 2.15839 A56 1.98662 0.00214 0.00228 0.00515 0.00745 1.99407 A57 2.13634 -0.00077 -0.00002 -0.00563 -0.00563 2.13071 A58 2.09824 -0.00098 -0.00060 -0.00121 -0.00176 2.09648 A59 2.06064 0.00087 0.00091 0.00183 0.00272 2.06336 A60 2.12416 0.00011 -0.00025 -0.00065 -0.00092 2.12324 D1 3.03948 0.00063 -0.00282 0.01033 0.00751 3.04699 D2 1.15155 -0.00013 -0.00522 0.00920 0.00398 1.15553 D3 -1.06417 0.00060 -0.00506 0.01338 0.00832 -1.05585 D4 -0.93339 -0.00032 -0.00929 0.01508 0.00580 -0.92759 D5 0.86804 0.00173 -0.00538 0.01817 0.01279 0.88083 D6 3.09849 0.00029 -0.00734 0.01542 0.00808 3.10657 D7 -2.97767 0.00203 -0.01343 0.03640 0.02297 -2.95470 D8 1.49431 0.00030 -0.01815 0.03438 0.01623 1.51054 D9 -0.71445 0.00128 -0.01478 0.03328 0.01849 -0.69595 D10 -3.13318 0.00002 0.00213 -0.00426 -0.00213 -3.13531 D11 1.07170 -0.00017 0.00209 -0.00672 -0.00463 1.06707 D12 -1.03501 -0.00027 0.00294 -0.00894 -0.00600 -1.04101 D13 1.49816 -0.00059 -0.02074 0.01967 -0.00121 1.49694 D14 -2.81037 0.00020 -0.01883 0.02538 0.00670 -2.80368 D15 -0.68284 0.00040 -0.01960 0.02739 0.00777 -0.67507 D16 2.77788 -0.00101 0.04667 -0.11161 -0.06486 2.71302 D17 0.76943 -0.00120 0.04495 -0.11438 -0.06952 0.69991 D18 -1.38655 -0.00097 0.04495 -0.11117 -0.06622 -1.45277 D19 -2.66752 0.00401 -0.02023 0.05630 0.03605 -2.63148 D20 -0.43747 -0.00070 -0.02916 0.04828 0.01902 -0.41845 D21 1.59459 0.00126 -0.02705 0.05394 0.02692 1.62151 D22 2.73672 -0.00003 0.01538 -0.03058 -0.01517 2.72156 D23 0.59855 0.00047 0.01545 -0.02846 -0.01294 0.58561 D24 -1.43129 0.00004 0.01559 -0.03244 -0.01683 -1.44812 D25 1.11460 0.00065 0.03337 0.00574 0.03921 1.15382 D26 -1.02759 0.00268 0.04132 0.00985 0.05107 -0.97652 D27 -3.08430 0.00153 0.03449 0.00447 0.03894 -3.04535 D28 -1.85179 0.00010 0.01908 0.01233 0.03152 -1.82027 D29 2.28920 0.00213 0.02704 0.01644 0.04338 2.33259 D30 0.23249 0.00097 0.02020 0.01106 0.03126 0.26375 D31 0.08894 0.00159 0.01332 0.00944 0.02274 0.11169 D32 -3.02993 -0.00138 -0.02118 0.01373 -0.00751 -3.03744 D33 3.05288 0.00259 0.02814 0.00314 0.03133 3.08422 D34 -0.06598 -0.00038 -0.00636 0.00743 0.00108 -0.06491 D35 3.03813 -0.00032 0.01181 -0.01303 -0.00128 3.03685 D36 -0.11382 -0.00008 0.01380 -0.01093 0.00282 -0.11100 D37 0.07523 -0.00021 -0.00233 -0.00595 -0.00827 0.06696 D38 -3.07672 0.00003 -0.00034 -0.00386 -0.00417 -3.08089 D39 -3.08996 -0.00214 -0.02270 -0.00014 -0.02284 -3.11280 D40 0.02905 0.00074 0.01174 -0.00447 0.00726 0.03631 D41 0.01413 -0.00189 -0.02027 0.00058 -0.01967 -0.00554 D42 3.13315 0.00099 0.01417 -0.00374 0.01043 -3.13961 D43 3.13659 -0.00019 -0.00368 0.00164 -0.00204 3.13454 D44 0.00408 -0.00057 -0.00758 -0.00050 -0.00807 -0.00399 D45 0.03292 -0.00044 -0.00611 0.00084 -0.00527 0.02765 D46 -3.09959 -0.00082 -0.01001 -0.00129 -0.01129 -3.11088 D47 1.22234 0.00022 0.00082 -0.00924 -0.00846 1.21388 D48 -3.00651 -0.00055 -0.00006 -0.01082 -0.01085 -3.01736 D49 -0.89898 -0.00002 0.00085 -0.00861 -0.00775 -0.90673 D50 -2.98335 0.00039 0.00228 -0.00725 -0.00500 -2.98836 D51 -0.92902 -0.00038 0.00140 -0.00883 -0.00739 -0.93642 D52 1.17851 0.00015 0.00232 -0.00662 -0.00429 1.17422 D53 -0.87019 0.00035 -0.00041 -0.00593 -0.00638 -0.87657 D54 1.18414 -0.00043 -0.00129 -0.00751 -0.00877 1.17537 D55 -2.99151 0.00011 -0.00037 -0.00530 -0.00567 -2.99718 D56 2.13441 0.00088 0.03367 -0.04343 -0.00969 2.12472 D57 0.09828 0.00038 0.03037 -0.04781 -0.01739 0.08089 D58 -1.96372 -0.00013 0.03203 -0.05303 -0.02097 -1.98469 D59 -2.00902 0.00054 0.02811 -0.04591 -0.01777 -2.02679 D60 2.23803 0.00005 0.02480 -0.05030 -0.02547 2.21257 D61 0.17604 -0.00047 0.02647 -0.05552 -0.02906 0.14698 D62 0.04403 0.00115 0.03583 -0.04289 -0.00708 0.03694 D63 -1.99211 0.00066 0.03253 -0.04728 -0.01478 -2.00689 D64 2.22908 0.00015 0.03419 -0.05250 -0.01837 2.21072 D65 -2.64260 -0.00006 0.00220 -0.00300 -0.00082 -2.64342 D66 -0.50941 0.00018 0.00415 -0.00058 0.00355 -0.50586 D67 1.50099 0.00008 0.00402 -0.00276 0.00128 1.50227 D68 1.54969 -0.00019 0.00168 -0.00167 0.00001 1.54969 D69 -2.60031 0.00006 0.00363 0.00075 0.00437 -2.59593 D70 -0.58991 -0.00004 0.00351 -0.00143 0.00211 -0.58781 D71 -0.57966 -0.00012 0.00126 -0.00109 0.00018 -0.57948 D72 1.55354 0.00012 0.00321 0.00133 0.00455 1.55808 D73 -2.71926 0.00002 0.00308 -0.00085 0.00228 -2.71698 D74 0.21543 0.00036 -0.02075 0.03417 0.01341 0.22884 D75 -1.83424 -0.00041 -0.02240 0.02792 0.00554 -1.82869 D76 2.41023 -0.00014 -0.02148 0.03034 0.00883 2.41906 D77 2.29329 0.00063 -0.01848 0.03517 0.01672 2.31001 D78 0.24363 -0.00013 -0.02013 0.02892 0.00886 0.25248 D79 -1.79509 0.00014 -0.01920 0.03134 0.01214 -1.78295 D80 -1.92184 0.00062 -0.01975 0.03710 0.01740 -1.90443 D81 2.31169 -0.00014 -0.02139 0.03086 0.00953 2.32122 D82 0.27297 0.00013 -0.02047 0.03328 0.01282 0.28579 D83 -3.13324 -0.00040 -0.00641 0.00044 -0.00597 -3.13921 D84 -0.01009 -0.00023 -0.00201 -0.00146 -0.00348 -0.01356 D85 -0.00146 0.00001 -0.00221 0.00274 0.00054 -0.00092 D86 3.12170 0.00018 0.00220 0.00084 0.00303 3.12473 D87 -0.03781 0.00039 0.00687 0.00030 0.00716 -0.03065 D88 3.12291 0.00021 0.00230 0.00225 0.00454 3.12745 D89 3.11501 0.00012 0.00471 -0.00203 0.00267 3.11768 D90 -0.00746 -0.00006 0.00013 -0.00008 0.00005 -0.00741 Item Value Threshold Converged? Maximum Force 0.005889 0.002500 NO RMS Force 0.001500 0.001667 YES Maximum Displacement 0.186076 0.010000 NO RMS Displacement 0.038054 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609529 0.000000 3 O 1.615035 2.481857 0.000000 4 O 1.631929 2.481416 2.590849 0.000000 5 O 7.194771 5.638001 7.979770 7.554630 0.000000 6 O 5.663247 4.356175 6.764484 6.232665 2.629841 7 O 4.384084 2.894637 5.027028 4.463270 3.435905 8 O 1.473619 2.663499 2.584486 2.625626 7.841481 9 O 6.194813 5.111030 7.181459 5.567549 4.274014 10 O 9.273874 8.318964 9.638714 8.385819 7.361007 11 N 6.520102 5.150984 7.079751 6.226193 3.532569 12 N 7.544346 6.501548 8.178312 6.748582 5.524920 13 C 2.641114 1.447328 3.866826 3.050713 4.709182 14 C 5.781268 4.262255 6.403099 5.824919 2.472513 15 C 3.925868 2.399769 4.833219 4.350162 3.278497 16 C 6.291628 4.794007 7.181492 6.421329 1.420704 17 C 5.180382 3.792763 6.271499 5.451224 2.424932 18 C 6.601667 5.427589 7.353121 6.006075 4.305764 19 C 8.350809 7.286925 8.755333 7.597443 6.188785 20 C 7.325473 5.981889 7.622879 7.041688 4.365456 21 C 8.182673 6.974150 8.424940 7.684455 5.590561 22 H 2.172202 3.353894 2.982556 0.974850 8.466161 23 H 2.171510 2.599985 0.974668 2.707002 7.800179 24 H 8.036176 6.472513 8.784930 8.297415 0.969028 25 H 6.619126 5.299549 7.721976 7.121833 2.347552 26 H 7.842343 6.940497 8.574591 6.883286 6.215775 27 H 2.899246 2.085042 4.275166 3.539310 4.991898 28 H 2.890403 2.086679 4.209518 2.677287 5.101477 29 H 6.265706 4.693819 6.680829 6.497813 2.424470 30 H 4.140584 2.586100 4.824307 4.907947 3.284090 31 H 6.931844 5.529019 7.916013 6.846611 2.078371 32 H 5.213995 4.037452 6.478602 5.221770 3.248951 33 H 7.430883 6.015721 7.584177 7.366023 4.223846 34 H 8.937288 7.746873 9.022475 8.475653 6.353615 6 7 8 9 10 6 O 0.000000 7 O 3.536314 0.000000 8 O 5.897219 5.454942 0.000000 9 O 4.633081 2.988040 7.112379 0.000000 10 O 8.754386 6.028340 10.555212 4.577906 0.000000 11 N 4.864278 2.330568 7.657030 2.313636 4.066253 12 N 6.595008 4.142026 8.703890 2.289974 2.289504 13 C 3.206296 2.400410 3.304065 4.118320 7.924051 14 C 3.581404 1.410390 6.791778 2.788659 5.523857 15 C 2.387779 1.430513 4.678332 3.642416 7.331417 16 C 2.500075 2.407816 7.030382 2.910863 6.433851 17 C 1.407254 2.366224 5.708807 3.281890 7.410437 18 C 5.214751 2.938028 7.683615 1.219102 3.600746 19 C 7.589913 4.865767 9.617029 3.626831 1.217760 20 C 6.024025 3.284136 8.572972 3.556148 3.579269 21 C 7.249194 4.420980 9.488045 4.077258 2.399223 22 H 7.019734 5.423180 2.740020 6.316953 9.055601 23 H 6.893885 4.673427 3.414101 6.839800 8.907715 24 H 3.532985 4.038890 8.743216 4.457999 7.079008 25 H 0.969625 4.157521 6.841386 4.852419 8.900846 26 H 7.061463 4.814751 8.939757 2.477422 2.486060 27 H 2.944310 3.340802 3.040632 4.815685 8.886246 28 H 3.776667 2.581567 3.627614 3.493766 7.348278 29 H 3.968951 2.076489 7.290303 3.843414 5.941256 30 H 2.431521 2.087623 4.801396 4.642651 8.065689 31 H 3.153055 3.104575 7.658947 2.414257 6.009333 32 H 2.083812 2.838994 5.675634 2.809287 7.274083 33 H 6.027756 3.415638 8.669896 4.391320 4.515434 34 H 8.149002 5.280029 10.286538 5.161201 2.706296 11 12 13 14 15 11 N 0.000000 12 N 2.339150 0.000000 13 C 4.556587 5.875233 0.000000 14 C 1.463186 3.687073 3.603016 0.000000 15 C 3.533548 5.293393 1.510503 2.310039 0.000000 16 C 2.566390 4.403234 3.753128 1.559463 2.435029 17 C 3.600316 5.231470 2.549313 2.442497 1.539228 18 C 1.409040 1.384301 4.666439 2.467491 3.977657 19 C 2.851419 1.415874 6.856155 4.309087 6.170944 20 C 1.385259 2.679432 5.640432 2.467004 4.601123 21 C 2.410132 2.389522 6.675138 3.728077 5.785100 22 H 7.126728 7.478651 3.894372 6.771522 5.263976 23 H 6.551639 7.595717 3.981150 6.011346 4.757627 24 H 3.559235 5.409681 5.552388 2.838297 4.117747 25 H 5.084634 6.767228 4.116235 3.894184 3.199385 26 H 3.247875 1.016547 6.248551 4.487199 5.847724 27 H 5.439779 6.762038 1.095336 4.382289 2.139978 28 H 4.379254 5.278276 1.094465 3.736547 2.146301 29 H 2.061136 4.399739 4.255161 1.099322 2.857269 30 H 4.145515 6.139913 2.149087 2.768101 1.099283 31 H 2.614611 3.937441 4.378243 2.198066 3.267426 32 H 3.844990 5.005480 2.633199 3.021506 2.176219 33 H 2.082855 3.763533 5.809010 2.581015 4.646270 34 H 3.394157 3.381711 7.572799 4.593737 6.659297 16 17 18 19 20 16 C 0.000000 17 C 1.556690 0.000000 18 C 3.084568 3.848637 0.000000 19 C 5.259959 6.257859 2.528675 0.000000 20 C 3.715137 4.847389 2.430616 2.434279 0.000000 21 C 4.885693 6.008794 2.858400 1.459890 1.348555 22 H 7.317488 6.292934 6.810658 8.341692 7.941655 23 H 6.969164 6.246665 6.868819 8.057598 6.964547 24 H 1.951267 3.245362 4.339322 5.955925 4.221428 25 H 2.540154 1.942581 5.420552 7.752425 6.224064 26 H 5.022981 5.699206 2.032026 2.074491 3.695658 27 H 4.193833 2.740749 5.508327 7.814908 6.585297 28 H 3.923101 2.856727 4.171083 6.360672 5.525949 29 H 2.151526 3.120300 3.348415 4.733977 2.484665 30 H 2.896923 2.149821 4.842047 6.877976 5.022311 31 H 1.091265 2.192328 2.715124 4.912749 3.821993 32 H 2.162871 1.099540 3.679937 6.200005 5.200345 33 H 3.871290 5.010138 3.371389 3.440524 1.087238 34 H 5.795627 6.958432 3.942456 2.191721 2.128030 21 22 23 24 25 21 C 0.000000 22 H 8.517688 0.000000 23 H 7.692383 3.228335 0.000000 24 H 5.341879 9.214238 8.538893 0.000000 25 H 7.424058 7.904619 7.822658 3.115200 0.000000 26 H 3.312004 7.519621 8.032569 6.117405 7.222262 27 H 7.657805 4.221446 4.607258 5.893822 3.869344 28 H 6.403385 3.475587 4.236971 5.846831 4.581530 29 H 3.832953 7.466647 6.251341 2.699311 4.227454 30 H 6.291473 5.815217 4.798036 4.180451 3.250558 31 H 4.788930 7.694058 7.685261 2.208215 2.998232 32 H 6.209429 5.979170 6.484167 3.924603 2.482442 33 H 2.134975 8.300880 6.923800 4.094422 6.235041 34 H 1.084172 9.301837 8.230646 6.044743 8.315605 26 27 28 29 30 26 H 0.000000 27 H 7.078235 0.000000 28 H 5.509476 1.794817 0.000000 29 H 5.297653 4.996704 4.583535 0.000000 30 H 6.782126 2.522457 3.054123 2.905626 0.000000 31 H 4.427827 4.798786 4.302895 2.925192 3.900912 32 H 5.285834 2.755719 2.546749 3.909445 3.035201 33 H 4.779099 6.725605 5.892500 2.123597 4.827432 34 H 4.226116 8.574548 7.356420 4.499965 7.062237 31 32 33 34 31 H 0.000000 32 H 2.294619 0.000000 33 H 4.215118 5.567235 0.000000 34 H 5.756911 7.231250 2.494946 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.018610 -1.105915 0.060576 2 8 0 -2.758531 -0.221660 0.530553 3 8 0 -4.340018 -1.914329 1.421274 4 8 0 -3.264908 -2.168564 -0.922227 5 8 0 1.489660 3.482494 0.669017 6 8 0 -0.870080 3.569285 -0.488635 7 8 0 0.077296 0.350558 0.628410 8 8 0 -5.197175 -0.437277 -0.518613 9 8 0 1.784919 0.005759 -1.799248 10 8 0 5.076904 -2.854575 -0.406932 11 7 0 2.383135 0.072825 0.434706 12 7 0 3.437636 -1.392522 -1.052710 13 6 0 -2.058398 0.591716 -0.440524 14 6 0 1.313279 1.017819 0.756121 15 6 0 -0.924886 1.302692 0.260391 16 6 0 1.258876 2.315275 -0.107345 17 6 0 -0.208058 2.335311 -0.627910 18 6 0 2.477605 -0.409257 -0.885925 19 6 0 4.284236 -1.987507 -0.086294 20 6 0 3.146666 -0.480087 1.449719 21 6 0 4.069989 -1.442695 1.251075 22 1 0 -3.919141 -2.683279 -1.429554 23 1 0 -3.549097 -2.370592 1.762224 24 1 0 2.447268 3.619563 0.725722 25 1 0 -0.241954 4.276141 -0.703075 26 1 0 3.520538 -1.750586 -2.000490 27 1 0 -2.748112 1.332253 -0.859643 28 1 0 -1.662858 -0.046672 -1.236679 29 1 0 1.485396 1.335092 1.794496 30 1 0 -1.304913 1.825750 1.149443 31 1 0 1.960306 2.255560 -0.941185 32 1 0 -0.198637 1.991065 -1.672130 33 1 0 2.945602 -0.067359 2.435272 34 1 0 4.658945 -1.843472 2.068350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3924464 0.1515737 0.1222571 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1971.1516163975 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72345906 A.U. after 12 cycles Convg = 0.6982D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003124506 RMS 0.000766277 Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.50D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00216 0.00234 0.00449 0.00966 0.01325 Eigenvalues --- 0.01506 0.02052 0.02451 0.02467 0.02599 Eigenvalues --- 0.02659 0.02670 0.02738 0.02810 0.02855 Eigenvalues --- 0.02960 0.03478 0.03672 0.04284 0.04629 Eigenvalues --- 0.05008 0.05262 0.05297 0.05425 0.05502 Eigenvalues --- 0.05515 0.05580 0.05833 0.05904 0.06192 Eigenvalues --- 0.06453 0.07755 0.08432 0.10329 0.11531 Eigenvalues --- 0.13439 0.13777 0.14131 0.14315 0.14669 Eigenvalues --- 0.15854 0.15964 0.15997 0.16001 0.16004 Eigenvalues --- 0.16017 0.16100 0.17093 0.18474 0.19503 Eigenvalues --- 0.19962 0.21305 0.22002 0.22097 0.22344 Eigenvalues --- 0.22969 0.24346 0.24588 0.25002 0.25241 Eigenvalues --- 0.25568 0.27188 0.27547 0.28006 0.30807 Eigenvalues --- 0.33628 0.33939 0.34240 0.34249 0.34277 Eigenvalues --- 0.35160 0.38040 0.38551 0.40606 0.41500 Eigenvalues --- 0.41744 0.47176 0.48453 0.49426 0.50303 Eigenvalues --- 0.51334 0.51362 0.51816 0.54850 0.56249 Eigenvalues --- 0.60859 0.61082 0.62998 0.69747 0.77165 Eigenvalues --- 0.81348 0.93791 0.94056 0.96133 0.99844 Eigenvalues --- 1.023131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.655 < 0.670 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.49635 -1.24703 -0.22332 -0.02600 Cosine: 0.840 > 0.710 Length: 1.321 GDIIS step was calculated using 4 of the last 7 vectors. Iteration 1 RMS(Cart)= 0.11087239 RMS(Int)= 0.02555472 Iteration 2 RMS(Cart)= 0.02587039 RMS(Int)= 0.00251524 Iteration 3 RMS(Cart)= 0.00246696 RMS(Int)= 0.00046272 Iteration 4 RMS(Cart)= 0.00001433 RMS(Int)= 0.00046264 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046264 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04157 -0.00302 0.00344 -0.00072 0.00272 3.04429 R2 3.05197 -0.00312 0.00567 0.00090 0.00658 3.05855 R3 3.08390 -0.00255 0.00754 0.00336 0.01090 3.09480 R4 2.78474 -0.00094 -0.00081 -0.00094 -0.00175 2.78298 R5 2.73505 -0.00130 0.00399 0.00085 0.00485 2.73990 R6 1.84186 -0.00252 -0.00180 -0.00292 -0.00472 1.83714 R7 1.84220 -0.00268 -0.00302 -0.00371 -0.00674 1.83546 R8 2.68474 0.00058 0.00112 0.00552 0.00664 2.69138 R9 1.83120 0.00007 0.00054 -0.00075 -0.00020 1.83100 R10 2.65932 0.00086 0.00345 0.00446 0.00791 2.66723 R11 1.83233 0.00038 0.00071 0.00141 0.00213 1.83445 R12 2.66525 -0.00040 -0.00094 -0.00185 -0.00326 2.66199 R13 2.70328 0.00005 0.00281 0.00226 0.00529 2.70856 R14 2.30377 0.00065 0.00220 0.00309 0.00529 2.30906 R15 2.30123 0.00030 0.00107 0.00097 0.00204 2.30328 R16 2.76502 -0.00086 0.00139 0.00087 0.00226 2.76728 R17 2.66270 -0.00255 -0.00506 -0.00490 -0.00989 2.65281 R18 2.61776 -0.00156 -0.00370 -0.00534 -0.00903 2.60873 R19 2.61595 -0.00247 -0.00562 -0.00673 -0.01228 2.60367 R20 2.67561 -0.00174 0.00039 -0.00080 -0.00041 2.67521 R21 1.92100 -0.00185 -0.00382 -0.00302 -0.00684 1.91416 R22 2.85444 0.00036 0.00037 0.00157 0.00194 2.85637 R23 2.06989 -0.00008 0.00019 -0.00075 -0.00056 2.06933 R24 2.06824 0.00008 -0.00110 0.00057 -0.00053 2.06771 R25 2.94696 -0.00020 -0.00307 0.00090 -0.00270 2.94426 R26 2.07742 -0.00020 -0.00046 -0.00174 -0.00220 2.07522 R27 2.90872 0.00031 -0.00108 0.00292 0.00241 2.91113 R28 2.07734 -0.00014 -0.00136 -0.00102 -0.00237 2.07497 R29 2.94172 -0.00122 -0.00373 -0.01419 -0.01773 2.92399 R30 2.06219 0.00058 0.00275 0.00026 0.00302 2.06521 R31 2.07783 -0.00040 -0.00159 -0.00286 -0.00446 2.07337 R32 2.75879 -0.00224 -0.00432 -0.00573 -0.01014 2.74865 R33 2.54840 0.00003 0.00208 0.00142 0.00343 2.55183 R34 2.05458 -0.00170 -0.00395 -0.00285 -0.00679 2.04779 R35 2.04879 -0.00174 -0.00419 -0.00345 -0.00764 2.04115 A1 1.75665 0.00033 0.00350 -0.00188 0.00160 1.75825 A2 1.74367 0.00079 0.00496 0.00396 0.00890 1.75258 A3 2.08475 -0.00026 -0.00429 0.00078 -0.00349 2.08126 A4 1.84768 0.00001 0.00087 -0.00047 0.00036 1.84804 A5 1.98133 -0.00019 0.00213 0.00086 0.00300 1.98433 A6 2.01322 -0.00049 -0.00562 -0.00299 -0.00861 2.00461 A7 2.08466 -0.00025 -0.00657 -0.00712 -0.01369 2.07098 A8 1.94717 0.00010 0.00330 0.00045 0.00375 1.95092 A9 1.92546 -0.00018 0.00146 -0.00635 -0.00489 1.92057 A10 1.88464 0.00015 0.00057 0.00274 0.00330 1.88794 A11 1.88872 -0.00016 -0.00718 -0.00344 -0.01062 1.87810 A12 1.89900 -0.00025 0.01565 0.00792 0.02018 1.91918 A13 2.06675 -0.00143 -0.00994 -0.00078 -0.01086 2.05589 A14 2.09421 0.00130 0.00972 -0.00066 0.00888 2.10310 A15 2.10975 0.00014 0.00053 -0.00029 0.00032 2.11007 A16 2.25354 -0.00078 -0.00584 -0.00403 -0.00973 2.24381 A17 2.00323 0.00047 0.00475 0.00409 0.00876 2.01199 A18 2.02595 0.00031 0.00117 0.00003 0.00113 2.02708 A19 1.89251 0.00018 0.00073 0.00014 0.00087 1.89338 A20 1.90930 -0.00012 0.00186 -0.00366 -0.00181 1.90749 A21 1.91250 -0.00010 -0.00135 -0.00009 -0.00145 1.91106 A22 1.90907 -0.00000 0.00167 0.00043 0.00209 1.91116 A23 1.91867 0.00003 -0.00480 0.00229 -0.00252 1.91614 A24 1.92151 0.00001 0.00194 0.00085 0.00278 1.92430 A25 1.89159 0.00060 0.00419 -0.00388 0.00111 1.89270 A26 1.88905 -0.00000 -0.00295 0.00721 0.00175 1.89080 A27 1.93829 -0.00031 -0.00612 0.00312 -0.00251 1.93578 A28 2.02775 -0.00130 -0.01689 -0.00315 -0.01911 2.00864 A29 1.85397 0.00019 0.00803 -0.01080 -0.00304 1.85093 A30 1.86329 0.00081 0.01382 0.00765 0.02191 1.88520 A31 1.90903 0.00014 0.00031 -0.00498 -0.00435 1.90467 A32 1.84287 0.00002 -0.00126 0.00749 0.00528 1.84815 A33 1.92925 -0.00019 0.00016 -0.00546 -0.00515 1.92411 A34 1.97953 -0.00032 -0.00230 -0.00473 -0.00627 1.97327 A35 1.91752 0.00009 -0.00218 0.00307 0.00072 1.91824 A36 1.88444 0.00026 0.00539 0.00459 0.00980 1.89424 A37 1.95552 0.00016 -0.00235 0.00118 -0.00055 1.95497 A38 1.90206 -0.00043 0.00498 -0.01533 -0.00970 1.89237 A39 1.93703 -0.00007 -0.00827 -0.00012 -0.00883 1.92820 A40 1.80158 0.00034 0.00722 0.00354 0.00860 1.81018 A41 1.93385 -0.00007 -0.00345 0.00723 0.00424 1.93809 A42 1.92932 0.00010 0.00337 0.00335 0.00730 1.93661 A43 1.88816 0.00067 0.00831 0.01268 0.02151 1.90967 A44 2.00590 -0.00033 0.00098 -0.00922 -0.00795 1.99794 A45 1.95255 -0.00016 -0.00399 -0.00145 -0.00585 1.94670 A46 1.81031 -0.00014 -0.00048 0.00095 -0.00081 1.80950 A47 1.91987 -0.00004 -0.00295 0.00400 0.00131 1.92118 A48 1.88124 -0.00000 -0.00177 -0.00622 -0.00771 1.87353 A49 2.15029 -0.00094 -0.00677 -0.00328 -0.01064 2.13965 A50 2.14789 0.00008 0.00291 -0.00057 0.00173 2.14962 A51 1.98498 0.00086 0.00467 0.00378 0.00819 1.99317 A52 2.10447 -0.00034 -0.00237 -0.00184 -0.00421 2.10026 A53 2.21736 -0.00046 -0.00184 -0.00055 -0.00239 2.21497 A54 1.96135 0.00079 0.00426 0.00237 0.00660 1.96796 A55 2.15839 -0.00060 -0.00106 -0.00120 -0.00225 2.15614 A56 1.99407 0.00074 0.00900 0.00275 0.01174 2.00581 A57 2.13071 -0.00014 -0.00790 -0.00159 -0.00950 2.12121 A58 2.09648 -0.00043 -0.00201 -0.00091 -0.00301 2.09347 A59 2.06336 0.00038 0.00315 0.00203 0.00521 2.06857 A60 2.12324 0.00005 -0.00112 -0.00105 -0.00214 2.12109 D1 3.04699 0.00048 0.01317 0.01998 0.03318 3.08017 D2 1.15553 0.00019 0.01022 0.01992 0.03010 1.18563 D3 -1.05585 0.00034 0.01618 0.02005 0.03622 -1.01963 D4 -0.92759 0.00012 0.01629 0.02756 0.04384 -0.88375 D5 0.88083 0.00108 0.02297 0.03105 0.05403 0.93486 D6 3.10657 0.00033 0.01785 0.02741 0.04526 -3.13135 D7 -2.95470 0.00135 0.04443 0.06315 0.10759 -2.84711 D8 1.51054 0.00074 0.03884 0.06394 0.10277 1.61332 D9 -0.69595 0.00131 0.03931 0.06529 0.10459 -0.59137 D10 -3.13531 -0.00014 -0.00502 -0.01515 -0.02017 3.12771 D11 1.06707 -0.00017 -0.00852 -0.01363 -0.02216 1.04491 D12 -1.04101 -0.00005 -0.01122 -0.01234 -0.02356 -1.06457 D13 1.49694 -0.00001 0.01499 0.03980 0.05570 1.55264 D14 -2.80368 0.00023 0.02536 0.03567 0.06007 -2.74360 D15 -0.67507 0.00002 0.02759 0.02955 0.05718 -0.61788 D16 2.71302 -0.00123 -0.13328 -0.25632 -0.39012 2.32289 D17 0.69991 -0.00131 -0.13879 -0.26061 -0.39883 0.30108 D18 -1.45277 -0.00092 -0.13388 -0.24375 -0.37767 -1.83044 D19 -2.63148 0.00102 0.07053 0.07285 0.14352 -2.48796 D20 -0.41845 -0.00019 0.05028 0.07114 0.12169 -0.29676 D21 1.62151 0.00061 0.06174 0.08648 0.14794 1.76945 D22 2.72156 -0.00026 -0.03456 -0.05593 -0.09093 2.63062 D23 0.58561 0.00004 -0.03124 -0.05196 -0.08416 0.50145 D24 -1.44812 -0.00018 -0.03696 -0.05883 -0.09609 -1.54420 D25 1.15382 0.00028 0.03564 0.00495 0.03971 1.19353 D26 -0.97652 0.00072 0.04819 0.00073 0.04973 -0.92678 D27 -3.04535 0.00034 0.03495 0.00069 0.03569 -3.00966 D28 -1.82027 0.00018 0.03479 0.01651 0.05043 -1.76984 D29 2.33259 0.00062 0.04733 0.01229 0.06045 2.39304 D30 0.26375 0.00023 0.03409 0.01226 0.04641 0.31016 D31 0.11169 0.00052 0.02743 0.01562 0.04285 0.15453 D32 -3.03744 -0.00042 0.00374 0.00637 0.01015 -3.02729 D33 3.08422 0.00074 0.02926 0.00391 0.03294 3.11715 D34 -0.06491 -0.00020 0.00557 -0.00534 0.00024 -0.06467 D35 3.03685 -0.00006 -0.01060 -0.00766 -0.01836 3.01849 D36 -0.11100 -0.00005 -0.00607 -0.01410 -0.02020 -0.13120 D37 0.06696 -0.00002 -0.01044 0.00424 -0.00626 0.06070 D38 -3.08089 -0.00001 -0.00591 -0.00220 -0.00810 -3.08899 D39 -3.11280 -0.00068 -0.02030 -0.00708 -0.02761 -3.14041 D40 0.03631 0.00026 0.00318 0.00216 0.00536 0.04167 D41 -0.00554 -0.00057 -0.01742 -0.00342 -0.02101 -0.02655 D42 -3.13961 0.00037 0.00606 0.00583 0.01196 -3.12765 D43 3.13454 -0.00009 -0.00058 -0.00301 -0.00357 3.13097 D44 -0.00399 -0.00015 -0.00708 0.00200 -0.00511 -0.00910 D45 0.02765 -0.00021 -0.00354 -0.00678 -0.01035 0.01731 D46 -3.11088 -0.00026 -0.01004 -0.00177 -0.01189 -3.12277 D47 1.21388 0.00000 -0.01233 -0.01218 -0.02425 1.18963 D48 -3.01736 -0.00009 -0.01514 -0.00908 -0.02442 -3.04178 D49 -0.90673 0.00009 -0.01135 -0.00418 -0.01558 -0.92231 D50 -2.98836 -0.00004 -0.00870 -0.01627 -0.02471 -3.01306 D51 -0.93642 -0.00013 -0.01150 -0.01316 -0.02487 -0.96129 D52 1.17422 0.00005 -0.00771 -0.00827 -0.01604 1.15818 D53 -0.87657 -0.00001 -0.00828 -0.01351 -0.02153 -0.89810 D54 1.17537 -0.00009 -0.01109 -0.01040 -0.02169 1.15368 D55 -2.99718 0.00009 -0.00730 -0.00551 -0.01286 -3.01004 D56 2.12472 0.00001 -0.03950 -0.07553 -0.11525 2.00947 D57 0.08089 0.00025 -0.04839 -0.06007 -0.10851 -0.02762 D58 -1.98469 -0.00002 -0.05473 -0.06937 -0.12401 -2.10870 D59 -2.02679 -0.00011 -0.04833 -0.07715 -0.12558 -2.15237 D60 2.21257 0.00013 -0.05722 -0.06170 -0.11884 2.09373 D61 0.14698 -0.00014 -0.06356 -0.07100 -0.13434 0.01264 D62 0.03694 -0.00007 -0.03829 -0.08726 -0.12553 -0.08859 D63 -2.00689 0.00017 -0.04717 -0.07181 -0.11879 -2.12568 D64 2.21072 -0.00010 -0.05352 -0.08111 -0.13430 2.07642 D65 -2.64342 0.00019 -0.00224 0.01435 0.01232 -2.63110 D66 -0.50586 0.00006 0.00276 0.01044 0.01343 -0.49242 D67 1.50227 -0.00003 -0.00082 0.00553 0.00472 1.50699 D68 1.54969 0.00019 -0.00048 0.01823 0.01777 1.56746 D69 -2.59593 0.00007 0.00452 0.01433 0.01888 -2.57705 D70 -0.58781 -0.00002 0.00094 0.00941 0.01017 -0.57764 D71 -0.57948 0.00010 -0.00006 0.01415 0.01398 -0.56549 D72 1.55808 -0.00002 0.00494 0.01024 0.01510 1.57318 D73 -2.71698 -0.00011 0.00136 0.00533 0.00639 -2.71059 D74 0.22884 0.00021 0.03479 0.04358 0.07837 0.30721 D75 -1.82869 -0.00035 0.02446 0.03230 0.05684 -1.77185 D76 2.41906 -0.00024 0.02881 0.03001 0.05906 2.47812 D77 2.31001 0.00038 0.03811 0.03972 0.07772 2.38774 D78 0.25248 -0.00018 0.02779 0.02844 0.05620 0.30868 D79 -1.78295 -0.00007 0.03214 0.02615 0.05841 -1.72453 D80 -1.90443 0.00053 0.03964 0.05169 0.09108 -1.81335 D81 2.32122 -0.00003 0.02932 0.04042 0.06956 2.39078 D82 0.28579 0.00008 0.03367 0.03812 0.07177 0.35756 D83 -3.13921 -0.00010 -0.00465 0.00221 -0.00244 3.14153 D84 -0.01356 0.00000 -0.00377 0.00631 0.00254 -0.01103 D85 -0.00092 -0.00004 0.00238 -0.00320 -0.00078 -0.00170 D86 3.12473 0.00006 0.00325 0.00090 0.00420 3.12893 D87 -0.03065 0.00013 0.00587 0.00034 0.00623 -0.02442 D88 3.12745 0.00002 0.00493 -0.00394 0.00103 3.12848 D89 3.11768 0.00012 0.00090 0.00725 0.00812 3.12580 D90 -0.00741 0.00001 -0.00005 0.00297 0.00292 -0.00449 Item Value Threshold Converged? Maximum Force 0.003125 0.002500 NO RMS Force 0.000766 0.001667 YES Maximum Displacement 0.423311 0.010000 NO RMS Displacement 0.114856 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610970 0.000000 3 O 1.618516 2.487291 0.000000 4 O 1.637696 2.496232 2.598583 0.000000 5 O 7.149065 5.594670 7.947997 7.535653 0.000000 6 O 5.692116 4.401663 6.809324 6.279161 2.614295 7 O 4.379243 2.880473 5.040630 4.490276 3.384857 8 O 1.472691 2.661262 2.589224 2.622675 7.775299 9 O 6.061830 4.992775 7.138068 5.485386 4.187062 10 O 9.013752 8.132538 9.507702 8.034032 7.431919 11 N 6.437523 5.089975 7.070975 6.115710 3.575629 12 N 7.326001 6.334107 8.077647 6.489409 5.549581 13 C 2.633966 1.449894 3.871337 3.073369 4.670255 14 C 5.773818 4.261252 6.434031 5.814733 2.473699 15 C 3.924930 2.403420 4.848543 4.379075 3.232897 16 C 6.274320 4.783399 7.189915 6.424247 1.424217 17 C 5.171710 3.795679 6.281437 5.467225 2.411544 18 C 6.445327 5.300270 7.291709 5.843852 4.303363 19 C 8.128958 7.124408 8.652064 7.296937 6.254655 20 C 7.234249 5.922520 7.613704 6.880099 4.459345 21 C 8.027993 6.868168 8.371696 7.438399 5.694072 22 H 2.171550 3.350470 3.033458 0.971285 8.403691 23 H 2.175394 2.589093 0.972172 2.738540 7.757312 24 H 8.011511 6.451729 8.784770 8.300111 0.968921 25 H 6.623481 5.273408 7.685718 7.180393 2.114637 26 H 7.593284 6.750020 8.453317 6.606021 6.216358 27 H 2.877169 2.085749 4.257890 3.549983 4.970408 28 H 2.888628 2.087662 4.223386 2.706400 5.056753 29 H 6.329110 4.763814 6.777103 6.529085 2.449257 30 H 4.143433 2.596365 4.841741 4.937736 3.240019 31 H 6.946392 5.549977 7.959372 6.889853 2.076483 32 H 5.193904 4.031033 6.476296 5.225783 3.248984 33 H 7.408222 6.019416 7.627824 7.260260 4.348611 34 H 8.784289 7.646793 8.971400 8.210779 6.474737 6 7 8 9 10 6 O 0.000000 7 O 3.555968 0.000000 8 O 5.894810 5.430694 0.000000 9 O 4.377318 3.018610 6.892279 0.000000 10 O 8.626380 6.004810 10.232448 4.574032 0.000000 11 N 4.831201 2.331095 7.542112 2.304712 4.057310 12 N 6.429175 4.137275 8.415554 2.287644 2.287492 13 C 3.234648 2.399802 3.273113 3.935063 7.692021 14 C 3.610217 1.408667 6.764849 2.763451 5.514548 15 C 2.410578 1.433311 4.651566 3.513040 7.234238 16 C 2.489138 2.406788 6.985457 2.797879 6.398261 17 C 1.411438 2.374173 5.670123 3.055110 7.261473 18 C 5.061312 2.946624 7.464690 1.221903 3.589790 19 C 7.481225 4.843007 9.342193 3.621232 1.218841 20 C 6.044383 3.262627 8.464781 3.546709 3.575266 21 C 7.231745 4.396519 9.306718 4.071283 2.393852 22 H 6.997608 5.429869 2.701774 6.179284 8.659158 23 H 6.930611 4.684541 3.417385 6.858593 8.838760 24 H 3.485981 4.025148 8.688620 4.429371 7.241988 25 H 0.970750 4.043363 6.859213 4.653014 8.750426 26 H 6.840427 4.817113 8.599836 2.481213 2.481731 27 H 2.983131 3.343532 2.988139 4.582907 8.630226 28 H 3.784455 2.585834 3.600147 3.293886 7.016400 29 H 4.090604 2.072345 7.353598 3.812408 5.941877 30 H 2.465573 2.085459 4.779747 4.534742 8.058689 31 H 3.112374 3.155178 7.635775 2.348403 5.957571 32 H 2.081586 2.848738 5.624626 2.497237 6.999829 33 H 6.136374 3.400649 8.650394 4.384160 4.503636 34 H 8.160785 5.246002 10.116462 5.151312 2.702356 11 12 13 14 15 11 N 0.000000 12 N 2.335536 0.000000 13 C 4.463426 5.654430 0.000000 14 C 1.464383 3.677274 3.591232 0.000000 15 C 3.505965 5.185028 1.511528 2.327502 0.000000 16 C 2.550802 4.349206 3.737578 1.558034 2.427860 17 C 3.534233 5.062014 2.545975 2.442301 1.540503 18 C 1.403806 1.377802 4.488760 2.456055 3.881320 19 C 2.841433 1.415658 6.649126 4.299162 6.084802 20 C 1.380481 2.679626 5.551535 2.470240 4.594632 21 C 2.406050 2.390116 6.534282 3.730053 5.750503 22 H 6.987645 7.172973 3.864131 6.733402 5.250120 23 H 6.561547 7.558284 3.984624 6.038695 4.767659 24 H 3.658942 5.516518 5.527326 2.867630 4.092924 25 H 4.949534 6.604340 4.131839 3.762245 3.117646 26 H 3.242815 1.012929 5.998229 4.474301 5.716875 27 H 5.350405 6.512303 1.095040 4.383385 2.142180 28 H 4.223512 4.977836 1.094183 3.689086 2.145160 29 H 2.059035 4.394448 4.313655 1.098160 2.942207 30 H 4.186149 6.099391 2.149567 2.829292 1.098028 31 H 2.589567 3.887088 4.393394 2.201062 3.288942 32 H 3.703524 4.724330 2.625030 2.984637 2.176537 33 H 2.083472 3.760823 5.791006 2.599495 4.697802 34 H 3.385476 3.379667 7.440437 4.593381 6.636040 16 17 18 19 20 16 C 0.000000 17 C 1.547308 0.000000 18 C 3.025717 3.691270 0.000000 19 C 5.226184 6.122581 2.516762 0.000000 20 C 3.721475 4.810106 2.422126 2.429020 0.000000 21 C 4.884146 5.937892 2.849386 1.454525 1.350371 22 H 7.273042 6.248834 6.605324 8.004124 7.762150 23 H 6.976011 6.254841 6.857198 8.005639 6.963569 24 H 1.956502 3.225246 4.405829 6.108841 4.378408 25 H 2.419642 1.939955 5.259705 7.602828 6.104688 26 H 4.953267 5.497064 2.028861 2.072140 3.692431 27 H 4.189349 2.748134 5.308555 7.592524 6.511143 28 H 3.891382 2.839639 3.936040 6.058134 5.350235 29 H 2.166022 3.183127 3.335163 4.732595 2.496378 30 H 2.904866 2.157328 4.798677 6.879931 5.111834 31 H 1.092861 2.190498 2.676258 4.862723 3.792305 32 H 2.147143 1.097181 3.432364 5.947166 5.069269 33 H 3.910350 5.039667 3.365186 3.428708 1.083644 34 H 5.801072 6.903004 3.929409 2.186917 2.125014 21 22 23 24 25 21 C 0.000000 22 H 8.249211 0.000000 23 H 7.662703 3.321719 0.000000 24 H 5.523602 9.173377 8.534479 0.000000 25 H 7.300643 7.919407 7.755021 2.866552 0.000000 26 H 3.308083 7.183385 7.992077 6.200406 7.049212 27 H 7.522748 4.162122 4.589935 5.875330 3.950017 28 H 6.162886 3.446084 4.260051 5.814554 4.627221 29 H 3.846291 7.479582 6.321841 2.720924 4.105960 30 H 6.358889 5.808321 4.802117 4.159447 3.098517 31 H 4.752936 7.684245 7.736230 2.192225 2.928967 32 H 6.027406 5.913658 6.486388 3.911774 2.612604 33 H 2.128035 8.185590 6.951357 4.262543 6.147965 34 H 1.080131 9.019504 8.194499 6.243073 8.199287 26 27 28 29 30 26 H 0.000000 27 H 6.780067 0.000000 28 H 5.187092 1.796087 0.000000 29 H 5.287483 5.083068 4.585453 0.000000 30 H 6.707617 2.518634 3.053218 3.066391 0.000000 31 H 4.372220 4.814596 4.309340 2.899526 3.922011 32 H 4.969483 2.762510 2.522426 3.921627 3.038190 33 H 4.773200 6.737190 5.783926 2.156519 4.987132 34 H 4.220074 8.454164 7.116240 4.514060 7.152443 31 32 33 34 31 H 0.000000 32 H 2.295143 0.000000 33 H 4.201035 5.507415 0.000000 34 H 5.718323 7.059920 2.482009 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.952190 -1.091872 0.046125 2 8 0 -2.718148 -0.183121 0.542647 3 8 0 -4.387887 -1.795010 1.437297 4 8 0 -3.151315 -2.239461 -0.804574 5 8 0 1.469571 3.524096 0.683675 6 8 0 -0.761277 3.565687 -0.678720 7 8 0 0.084184 0.437418 0.785534 8 8 0 -5.070385 -0.456791 -0.671600 9 8 0 1.715612 0.114137 -1.733581 10 8 0 4.841928 -2.990892 -0.506098 11 7 0 2.365178 0.068609 0.477231 12 7 0 3.280347 -1.418646 -1.073662 13 6 0 -1.972882 0.575834 -0.442624 14 6 0 1.347627 1.058193 0.837413 15 6 0 -0.890287 1.353460 0.270120 16 6 0 1.308678 2.325330 -0.068301 17 6 0 -0.120213 2.308347 -0.661719 18 6 0 2.391887 -0.389729 -0.849376 19 6 0 4.113844 -2.083587 -0.142414 20 6 0 3.122514 -0.545188 1.454688 21 6 0 3.977398 -1.561002 1.208116 22 1 0 -3.767878 -2.713312 -1.386562 23 1 0 -3.628214 -2.196826 1.891784 24 1 0 2.417030 3.717360 0.745155 25 1 0 -0.077711 4.245387 -0.564263 26 1 0 3.322094 -1.753628 -2.028685 27 1 0 -2.648945 1.271774 -0.950284 28 1 0 -1.521348 -0.109451 -1.166322 29 1 0 1.584942 1.379163 1.860454 30 1 0 -1.328629 1.941420 1.087327 31 1 0 2.060993 2.265978 -0.858771 32 1 0 -0.051182 1.877769 -1.668518 33 1 0 2.989879 -0.145737 2.453252 34 1 0 4.563485 -2.010012 1.996515 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3820135 0.1581152 0.1258312 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.1944852096 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72554260 A.U. after 13 cycles Convg = 0.7799D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.007096340 RMS 0.001346545 Step number 8 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.76D+00 RLast= 8.95D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00069 0.00233 0.00347 0.00894 0.01319 Eigenvalues --- 0.01545 0.02058 0.02455 0.02465 0.02597 Eigenvalues --- 0.02658 0.02670 0.02740 0.02809 0.02852 Eigenvalues --- 0.02983 0.03514 0.03667 0.04313 0.04593 Eigenvalues --- 0.04983 0.05237 0.05298 0.05434 0.05512 Eigenvalues --- 0.05556 0.05824 0.05875 0.06269 0.06330 Eigenvalues --- 0.06426 0.07732 0.08370 0.10376 0.11538 Eigenvalues --- 0.13472 0.13776 0.14157 0.14333 0.14665 Eigenvalues --- 0.15915 0.15975 0.15999 0.16003 0.16015 Eigenvalues --- 0.16083 0.16109 0.17065 0.18734 0.19574 Eigenvalues --- 0.19949 0.21368 0.22000 0.22105 0.22390 Eigenvalues --- 0.22920 0.24364 0.24616 0.25002 0.25503 Eigenvalues --- 0.25550 0.27397 0.27829 0.28011 0.33626 Eigenvalues --- 0.33929 0.34025 0.34240 0.34261 0.34275 Eigenvalues --- 0.37299 0.38236 0.39024 0.41053 0.41503 Eigenvalues --- 0.44773 0.46728 0.48453 0.50241 0.50638 Eigenvalues --- 0.51352 0.51379 0.51871 0.55719 0.59361 Eigenvalues --- 0.60601 0.61187 0.64500 0.71967 0.77191 Eigenvalues --- 0.88177 0.93894 0.94668 0.97091 0.99872 Eigenvalues --- 1.027531000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.771 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 1.56921 -0.56921 Cosine: 0.771 > 0.500 Length: 1.373 GDIIS step was calculated using 2 of the last 8 vectors. Maximum step size ( 1.000) exceeded in Quadratic search. -- Step size scaled by 0.420 Iteration 1 RMS(Cart)= 0.08785262 RMS(Int)= 0.03840321 Iteration 2 RMS(Cart)= 0.02557404 RMS(Int)= 0.01307202 Iteration 3 RMS(Cart)= 0.01275111 RMS(Int)= 0.00076877 Iteration 4 RMS(Cart)= 0.00066159 RMS(Int)= 0.00037451 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00037451 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037451 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04429 -0.00409 0.00065 0.00043 0.00108 3.04537 R2 3.05855 -0.00599 0.00157 0.00291 0.00448 3.06303 R3 3.09480 -0.00623 0.00260 0.00638 0.00899 3.10379 R4 2.78298 0.00049 -0.00042 -0.00106 -0.00148 2.78150 R5 2.73990 -0.00180 0.00116 0.00288 0.00404 2.74394 R6 1.83714 -0.00017 -0.00113 -0.00372 -0.00484 1.83230 R7 1.83546 0.00061 -0.00161 -0.00493 -0.00654 1.82892 R8 2.69138 0.00150 0.00159 0.00705 0.00863 2.70002 R9 1.83100 -0.00029 -0.00005 -0.00025 -0.00030 1.83070 R10 2.66723 -0.00131 0.00189 0.00483 0.00672 2.67395 R11 1.83445 0.00088 0.00051 0.00283 0.00334 1.83779 R12 2.66199 0.00055 -0.00078 -0.00352 -0.00472 2.65728 R13 2.70856 0.00120 0.00126 0.00638 0.00756 2.71612 R14 2.30906 -0.00118 0.00127 0.00359 0.00486 2.31392 R15 2.30328 -0.00047 0.00049 0.00162 0.00210 2.30538 R16 2.76728 0.00370 0.00054 0.00687 0.00741 2.77469 R17 2.65281 0.00260 -0.00236 -0.00606 -0.00839 2.64442 R18 2.60873 0.00134 -0.00216 -0.00557 -0.00773 2.60100 R19 2.60367 0.00116 -0.00294 -0.00877 -0.01167 2.59199 R20 2.67521 -0.00100 -0.00010 -0.00086 -0.00096 2.67425 R21 1.91416 0.00122 -0.00163 -0.00451 -0.00614 1.90801 R22 2.85637 -0.00003 0.00046 0.00138 0.00184 2.85822 R23 2.06933 0.00002 -0.00013 -0.00027 -0.00040 2.06892 R24 2.06771 0.00021 -0.00013 -0.00032 -0.00044 2.06726 R25 2.94426 0.00085 -0.00065 -0.00335 -0.00415 2.94010 R26 2.07522 -0.00000 -0.00053 -0.00165 -0.00217 2.07305 R27 2.91113 0.00045 0.00058 0.00405 0.00490 2.91603 R28 2.07497 0.00008 -0.00057 -0.00194 -0.00250 2.07247 R29 2.92399 0.00117 -0.00424 -0.00919 -0.01308 2.91091 R30 2.06521 -0.00120 0.00072 0.00189 0.00261 2.06782 R31 2.07337 -0.00094 -0.00107 -0.00543 -0.00649 2.06688 R32 2.74865 0.00002 -0.00242 -0.00816 -0.01062 2.73803 R33 2.55183 -0.00066 0.00082 0.00231 0.00310 2.55493 R34 2.04779 0.00091 -0.00162 -0.00446 -0.00608 2.04171 R35 2.04115 0.00100 -0.00183 -0.00502 -0.00684 2.03431 A1 1.75825 -0.00049 0.00038 0.00001 0.00038 1.75863 A2 1.75258 -0.00020 0.00213 0.00692 0.00905 1.76162 A3 2.08126 0.00075 -0.00083 -0.00116 -0.00198 2.07928 A4 1.84804 0.00006 0.00008 0.00039 0.00046 1.84850 A5 1.98433 -0.00019 0.00072 0.00238 0.00309 1.98742 A6 2.00461 -0.00002 -0.00206 -0.00732 -0.00938 1.99524 A7 2.07098 0.00118 -0.00327 -0.00850 -0.01177 2.05921 A8 1.95092 -0.00033 0.00090 0.00295 0.00385 1.95477 A9 1.92057 -0.00071 -0.00117 -0.00530 -0.00647 1.91410 A10 1.88794 0.00070 0.00079 0.00588 0.00667 1.89461 A11 1.87810 -0.00172 -0.00254 -0.01618 -0.01872 1.85938 A12 1.91918 0.00028 0.00482 0.01655 0.01815 1.93733 A13 2.05589 0.00710 -0.00260 0.00268 0.00003 2.05592 A14 2.10310 -0.00526 0.00212 -0.00155 0.00050 2.10360 A15 2.11007 -0.00187 0.00008 -0.00268 -0.00257 2.10750 A16 2.24381 0.00114 -0.00233 -0.00536 -0.00763 2.23618 A17 2.01199 -0.00064 0.00209 0.00539 0.00744 2.01943 A18 2.02708 -0.00050 0.00027 0.00009 0.00032 2.02740 A19 1.89338 0.00003 0.00021 0.00088 0.00109 1.89447 A20 1.90749 -0.00007 -0.00043 -0.00145 -0.00188 1.90561 A21 1.91106 -0.00003 -0.00035 -0.00081 -0.00116 1.90990 A22 1.91116 0.00003 0.00050 0.00183 0.00233 1.91349 A23 1.91614 0.00021 -0.00060 -0.00199 -0.00259 1.91355 A24 1.92430 -0.00016 0.00067 0.00152 0.00219 1.92649 A25 1.89270 -0.00092 0.00026 0.00937 0.01030 1.90300 A26 1.89080 -0.00074 0.00042 -0.00159 -0.00290 1.88791 A27 1.93578 0.00056 -0.00060 -0.00695 -0.00710 1.92868 A28 2.00864 0.00455 -0.00457 -0.00203 -0.00593 2.00271 A29 1.85093 -0.00190 -0.00073 -0.01004 -0.01103 1.83990 A30 1.88520 -0.00155 0.00524 0.01067 0.01622 1.90142 A31 1.90467 0.00035 -0.00104 -0.00124 -0.00194 1.90274 A32 1.84815 0.00069 0.00126 0.00729 0.00747 1.85563 A33 1.92411 -0.00070 -0.00123 -0.00624 -0.00723 1.91687 A34 1.97327 -0.00028 -0.00150 -0.00540 -0.00613 1.96714 A35 1.91824 0.00035 0.00017 0.00007 0.00002 1.91827 A36 1.89424 -0.00043 0.00234 0.00552 0.00778 1.90202 A37 1.95497 -0.00059 -0.00013 -0.00772 -0.00750 1.94747 A38 1.89237 -0.00090 -0.00232 -0.01113 -0.01302 1.87935 A39 1.92820 0.00049 -0.00211 -0.00786 -0.01016 1.91804 A40 1.81018 0.00109 0.00206 0.01057 0.01123 1.82141 A41 1.93809 -0.00007 0.00101 0.00648 0.00770 1.94579 A42 1.93661 -0.00002 0.00174 0.01060 0.01256 1.94917 A43 1.90967 0.00099 0.00514 0.02371 0.02936 1.93903 A44 1.99794 -0.00005 -0.00190 -0.00746 -0.00932 1.98862 A45 1.94670 -0.00088 -0.00140 -0.01359 -0.01541 1.93130 A46 1.80950 -0.00090 -0.00019 0.00137 0.00018 1.80968 A47 1.92118 0.00040 0.00031 0.00006 0.00055 1.92173 A48 1.87353 0.00047 -0.00184 -0.00319 -0.00482 1.86871 A49 2.13965 0.00306 -0.00254 -0.00489 -0.00766 2.13199 A50 2.14962 -0.00277 0.00041 -0.00227 -0.00211 2.14751 A51 1.99317 -0.00025 0.00196 0.00629 0.00816 2.00133 A52 2.10026 0.00029 -0.00101 -0.00241 -0.00341 2.09685 A53 2.21497 0.00035 -0.00057 -0.00101 -0.00158 2.21339 A54 1.96796 -0.00064 0.00158 0.00342 0.00499 1.97295 A55 2.15614 0.00110 -0.00054 0.00046 -0.00008 2.15606 A56 2.00581 -0.00143 0.00281 0.00663 0.00944 2.01524 A57 2.12121 0.00033 -0.00227 -0.00710 -0.00937 2.11184 A58 2.09347 0.00052 -0.00072 -0.00207 -0.00283 2.09063 A59 2.06857 -0.00048 0.00125 0.00350 0.00476 2.07333 A60 2.12109 -0.00004 -0.00051 -0.00139 -0.00189 2.11921 D1 3.08017 0.00024 0.00793 0.03006 0.03801 3.11818 D2 1.18563 0.00036 0.00719 0.02784 0.03503 1.22066 D3 -1.01963 0.00006 0.00866 0.03245 0.04111 -0.97852 D4 -0.88375 0.00059 0.01048 0.04062 0.05110 -0.83265 D5 0.93486 0.00022 0.01291 0.04815 0.06107 0.99593 D6 -3.13135 0.00012 0.01082 0.04064 0.05145 -3.07990 D7 -2.84711 0.00028 0.02572 0.09645 0.12219 -2.72492 D8 1.61332 0.00086 0.02456 0.09399 0.11855 1.73187 D9 -0.59137 0.00107 0.02500 0.09566 0.12064 -0.47073 D10 3.12771 -0.00009 -0.00482 -0.01689 -0.02171 3.10599 D11 1.04491 -0.00010 -0.00530 -0.01879 -0.02408 1.02083 D12 -1.06457 0.00016 -0.00563 -0.01925 -0.02488 -1.08945 D13 1.55264 -0.00011 0.01331 0.04903 0.06290 1.61554 D14 -2.74360 0.00035 0.01436 0.05105 0.06482 -2.67878 D15 -0.61788 0.00005 0.01367 0.05207 0.06578 -0.55211 D16 2.32289 -0.00229 -0.09324 -0.39913 -0.49272 1.83017 D17 0.30108 -0.00180 -0.09533 -0.41232 -0.50711 -0.20603 D18 -1.83044 -0.00169 -0.09027 -0.39180 -0.48225 -2.31269 D19 -2.48796 -0.00385 0.03430 0.07777 0.11214 -2.37583 D20 -0.29676 0.00070 0.02909 0.08029 0.10957 -0.18719 D21 1.76945 -0.00132 0.03536 0.08826 0.12340 1.89285 D22 2.63062 -0.00028 -0.02173 -0.07878 -0.10089 2.52973 D23 0.50145 -0.00054 -0.02011 -0.07593 -0.09688 0.40457 D24 -1.54420 -0.00007 -0.02297 -0.08337 -0.10655 -1.65075 D25 1.19353 -0.00016 0.00949 0.02584 0.03468 1.22821 D26 -0.92678 -0.00159 0.01189 0.02222 0.03473 -0.89205 D27 -3.00966 -0.00101 0.00853 0.01706 0.02561 -2.98406 D28 -1.76984 0.00021 0.01205 0.03578 0.04719 -1.72264 D29 2.39304 -0.00122 0.01445 0.03216 0.04724 2.44028 D30 0.31016 -0.00065 0.01109 0.02700 0.03812 0.34828 D31 0.15453 -0.00038 0.01024 0.03324 0.04339 0.19792 D32 -3.02729 0.00083 0.00243 0.00964 0.01205 -3.01524 D33 3.11715 -0.00110 0.00787 0.02338 0.03117 -3.13486 D34 -0.06467 0.00011 0.00006 -0.00022 -0.00016 -0.06483 D35 3.01849 0.00061 -0.00439 -0.01399 -0.01843 3.00007 D36 -0.13120 0.00043 -0.00483 -0.01492 -0.01978 -0.15098 D37 0.06070 0.00008 -0.00150 -0.00430 -0.00582 0.05489 D38 -3.08899 -0.00009 -0.00194 -0.00522 -0.00717 -3.09616 D39 -3.14041 0.00120 -0.00660 -0.01878 -0.02547 3.11730 D40 0.04167 -0.00017 0.00128 0.00504 0.00632 0.04799 D41 -0.02655 0.00105 -0.00502 -0.01369 -0.01877 -0.04532 D42 -3.12765 -0.00033 0.00286 0.01012 0.01302 -3.11463 D43 3.13097 0.00008 -0.00085 -0.00120 -0.00204 3.12893 D44 -0.00910 0.00019 -0.00122 -0.00505 -0.00627 -0.01538 D45 0.01731 0.00023 -0.00247 -0.00639 -0.00886 0.00844 D46 -3.12277 0.00035 -0.00284 -0.01024 -0.01310 -3.13587 D47 1.18963 -0.00038 -0.00580 -0.01222 -0.01767 1.17196 D48 -3.04178 0.00054 -0.00584 -0.00725 -0.01338 -3.05516 D49 -0.92231 0.00005 -0.00372 -0.00379 -0.00757 -0.92988 D50 -3.01306 -0.00043 -0.00591 -0.01238 -0.01794 -3.03100 D51 -0.96129 0.00049 -0.00594 -0.00741 -0.01365 -0.97494 D52 1.15818 -0.00000 -0.00383 -0.00396 -0.00785 1.15034 D53 -0.89810 -0.00048 -0.00515 -0.01060 -0.01539 -0.91349 D54 1.15368 0.00044 -0.00519 -0.00562 -0.01111 1.14257 D55 -3.01004 -0.00005 -0.00307 -0.00217 -0.00530 -3.01534 D56 2.00947 -0.00094 -0.02755 -0.06253 -0.09024 1.91924 D57 -0.02762 -0.00023 -0.02593 -0.05182 -0.07773 -0.10534 D58 -2.10870 -0.00080 -0.02964 -0.07364 -0.10328 -2.21199 D59 -2.15237 0.00039 -0.03002 -0.05298 -0.08309 -2.23546 D60 2.09373 0.00110 -0.02840 -0.04226 -0.07058 2.02314 D61 0.01264 0.00053 -0.03211 -0.06409 -0.09614 -0.08350 D62 -0.08859 -0.00030 -0.03000 -0.05942 -0.08937 -0.17795 D63 -2.12568 0.00042 -0.02839 -0.04870 -0.07686 -2.20253 D64 2.07642 -0.00015 -0.03210 -0.07052 -0.10241 1.97401 D65 -2.63110 0.00082 0.00294 0.03785 0.04091 -2.59019 D66 -0.49242 0.00076 0.00321 0.04203 0.04537 -0.44705 D67 1.50699 0.00100 0.00113 0.03909 0.04016 1.54714 D68 1.56746 0.00010 0.00425 0.03770 0.04193 1.60939 D69 -2.57705 0.00004 0.00451 0.04187 0.04639 -2.53066 D70 -0.57764 0.00029 0.00243 0.03893 0.04118 -0.53646 D71 -0.56549 0.00016 0.00334 0.03724 0.04044 -0.52505 D72 1.57318 0.00010 0.00361 0.04142 0.04491 1.61809 D73 -2.71059 0.00034 0.00153 0.03848 0.03970 -2.67090 D74 0.30721 0.00084 0.01873 0.04093 0.05961 0.36681 D75 -1.77185 0.00024 0.01359 0.01506 0.02864 -1.74322 D76 2.47812 0.00002 0.01412 0.01571 0.02999 2.50811 D77 2.38774 0.00030 0.01858 0.03233 0.05065 2.43838 D78 0.30868 -0.00029 0.01343 0.00646 0.01968 0.32836 D79 -1.72453 -0.00052 0.01396 0.00711 0.02103 -1.70351 D80 -1.81335 0.00084 0.02177 0.05131 0.07294 -1.74042 D81 2.39078 0.00024 0.01662 0.02544 0.04196 2.43274 D82 0.35756 0.00002 0.01715 0.02610 0.04331 0.40088 D83 3.14153 0.00007 -0.00058 -0.00375 -0.00432 3.13721 D84 -0.01103 0.00008 0.00061 -0.00017 0.00044 -0.01058 D85 -0.00170 -0.00005 -0.00019 0.00041 0.00025 -0.00144 D86 3.12893 -0.00004 0.00100 0.00399 0.00502 3.13394 D87 -0.02442 -0.00013 0.00149 0.00391 0.00541 -0.01901 D88 3.12848 -0.00014 0.00025 0.00019 0.00047 3.12895 D89 3.12580 0.00006 0.00194 0.00484 0.00675 3.13254 D90 -0.00449 0.00005 0.00070 0.00112 0.00181 -0.00268 Item Value Threshold Converged? Maximum Force 0.007096 0.002500 NO RMS Force 0.001347 0.001667 YES Maximum Displacement 0.426412 0.010000 NO RMS Displacement 0.100247 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.611542 0.000000 3 O 1.620887 2.489951 0.000000 4 O 1.642453 2.509738 2.604734 0.000000 5 O 7.123179 5.573267 7.936904 7.528332 0.000000 6 O 5.738726 4.459649 6.859454 6.353794 2.594891 7 O 4.380748 2.873245 5.059459 4.524714 3.333488 8 O 1.471908 2.659556 2.593209 2.618263 7.732435 9 O 5.960576 4.913824 7.105111 5.426377 4.141674 10 O 8.761639 7.951217 9.355658 7.714747 7.484929 11 N 6.352276 5.027234 7.051635 6.010616 3.605198 12 N 7.122475 6.181694 7.966819 6.258494 5.574396 13 C 2.627059 1.452032 3.872883 3.099844 4.645358 14 C 5.760955 4.256728 6.460288 5.800510 2.469290 15 C 3.923321 2.406879 4.858840 4.411090 3.205329 16 C 6.253307 4.772620 7.195551 6.421284 1.428787 17 C 5.163464 3.798817 6.287331 5.493412 2.398115 18 C 6.303384 5.190420 7.226521 5.700436 4.311709 19 C 7.911760 6.964528 8.529180 7.022173 6.303125 20 C 7.130838 5.848542 7.583999 6.724556 4.517392 21 C 7.864557 6.750264 8.293570 7.207045 5.762576 22 H 2.168976 3.337966 3.088143 0.967823 8.336130 23 H 2.178278 2.573042 0.969609 2.772219 7.729576 24 H 8.000509 6.448430 8.801294 8.307200 0.968763 25 H 6.502696 5.121811 7.502392 7.144690 1.960180 26 H 7.368937 6.584604 8.326339 6.365483 6.227249 27 H 2.854937 2.086094 4.236313 3.564380 4.966912 28 H 2.888915 2.088515 4.237943 2.742847 5.012835 29 H 6.376082 4.818423 6.862858 6.547435 2.463670 30 H 4.141136 2.602476 4.846319 4.965017 3.236777 31 H 6.941046 5.557002 7.984876 6.909483 2.074346 32 H 5.166571 4.019482 6.467287 5.241712 3.241791 33 H 7.360560 5.994593 7.645430 7.149728 4.422718 34 H 8.616977 7.527864 8.890030 7.960352 6.550829 6 7 8 9 10 6 O 0.000000 7 O 3.575087 0.000000 8 O 5.914035 5.412153 0.000000 9 O 4.245850 3.073905 6.716556 0.000000 10 O 8.550831 6.000390 9.921842 4.567849 0.000000 11 N 4.813170 2.340927 7.424193 2.298128 4.051227 12 N 6.337113 4.152649 8.148981 2.283042 2.285757 13 C 3.283584 2.402168 3.242444 3.816556 7.494857 14 C 3.629044 1.406170 6.730734 2.757820 5.510659 15 C 2.440347 1.437311 4.624742 3.454236 7.163339 16 C 2.478684 2.400486 6.936347 2.739555 6.388955 17 C 1.414993 2.386093 5.628986 2.947605 7.181283 18 C 4.982028 2.974463 7.266758 1.224472 3.580046 19 C 7.416771 4.837832 9.075048 3.614269 1.219954 20 C 6.049541 3.247384 8.339937 3.537672 3.571301 21 C 7.216283 4.382725 9.113912 4.064649 2.388758 22 H 6.990436 5.429073 2.660477 6.037538 8.280351 23 H 6.967153 4.698926 3.419150 6.875191 8.749673 24 H 3.431197 4.011002 8.649650 4.415728 7.372927 25 H 0.972519 3.856049 6.754716 4.639014 8.729125 26 H 6.719345 4.841799 8.295516 2.480366 2.477367 27 H 3.048063 3.348410 2.935952 4.429393 8.413139 28 H 3.818055 2.590928 3.572939 3.152927 6.742394 29 H 4.164823 2.064328 7.394961 3.796227 5.932931 30 H 2.500540 2.082791 4.756802 4.490391 8.047175 31 H 3.081355 3.191506 7.591599 2.326841 5.962991 32 H 2.071310 2.878687 5.553253 2.353814 6.860949 33 H 6.190192 3.382767 8.596441 4.377910 4.492266 34 H 8.157148 5.220352 9.926561 5.141097 2.698709 11 12 13 14 15 11 N 0.000000 12 N 2.332748 0.000000 13 C 4.377707 5.475438 0.000000 14 C 1.468304 3.675599 3.573011 0.000000 15 C 3.488979 5.114985 1.512504 2.343469 0.000000 16 C 2.547375 4.328930 3.716860 1.555836 2.424623 17 C 3.501385 4.974388 2.543781 2.445839 1.543095 18 C 1.399366 1.371624 4.349293 2.455695 3.826452 19 C 2.834319 1.415151 6.470732 4.294383 6.021594 20 C 1.376392 2.677490 5.458687 2.470518 4.581854 21 C 2.403825 2.388940 6.400162 3.731453 5.717828 22 H 6.834647 6.874405 3.823692 6.673414 5.224521 23 H 6.562268 7.506379 3.983343 6.062574 4.769695 24 H 3.741048 5.605176 5.510330 2.896274 4.082670 25 H 4.875918 6.587293 4.051548 3.630393 2.946237 26 H 3.238370 1.009677 5.804262 4.471339 5.636160 27 H 5.269249 6.311751 1.094827 4.377596 2.144573 28 H 4.078739 4.732221 1.093949 3.631485 2.143959 29 H 2.053253 4.385847 4.349983 1.097010 3.007432 30 H 4.225205 6.075521 2.149445 2.890555 1.096704 31 H 2.592350 3.891457 4.390410 2.205700 3.306245 32 H 3.634426 4.584915 2.608284 2.971912 2.176658 33 H 2.083397 3.756035 5.748618 2.608269 4.721711 34 H 3.378758 3.376365 7.307867 4.590302 6.605977 16 17 18 19 20 16 C 0.000000 17 C 1.540386 0.000000 18 C 3.002903 3.615028 0.000000 19 C 5.216813 6.049523 2.506127 0.000000 20 C 3.729216 4.787154 2.412948 2.423514 0.000000 21 C 4.891691 5.897935 2.840502 1.448906 1.352010 22 H 7.203424 6.197650 6.395759 7.675874 7.573236 23 H 6.978874 6.258420 6.836309 7.935051 6.949125 24 H 1.964884 3.204823 4.465611 6.232080 4.501821 25 H 2.376833 1.931650 5.233377 7.567835 6.016129 26 H 4.923969 5.393974 2.025380 2.069312 3.687146 27 H 4.180549 2.751927 5.154483 7.401864 6.429379 28 H 3.845365 2.828373 3.742203 5.803292 5.183782 29 H 2.175360 3.224059 3.325181 4.722263 2.492820 30 H 2.930699 2.164393 4.783079 6.876994 5.172363 31 H 1.094244 2.194424 2.683769 4.866934 3.792526 32 H 2.134975 1.093744 3.315285 5.818824 5.000160 33 H 3.935220 5.052707 3.358116 3.416938 1.080424 34 H 5.809987 6.867639 3.916905 2.181902 2.122345 21 22 23 24 25 21 C 0.000000 22 H 7.981419 0.000000 23 H 7.614759 3.419723 0.000000 24 H 5.667264 9.117265 8.542679 0.000000 25 H 7.237496 7.833806 7.537735 2.742602 0.000000 26 H 3.302713 6.861086 7.937835 6.270478 7.054170 27 H 7.392032 4.093789 4.566108 5.867965 3.931618 28 H 5.948203 3.407037 4.283887 5.775915 4.606492 29 H 3.844316 7.463468 6.387360 2.752641 3.948222 30 H 6.399358 5.786491 4.787726 4.175357 2.821710 31 H 4.759266 7.628808 7.769175 2.177765 3.002162 32 H 5.933464 5.839355 6.488071 3.893428 2.742694 33 H 2.121299 8.052119 6.965044 4.393917 6.039195 34 H 1.076509 8.740461 8.138181 6.397328 8.123718 26 27 28 29 30 26 H 0.000000 27 H 6.549784 0.000000 28 H 4.935027 1.797088 0.000000 29 H 5.276437 5.143078 4.564725 0.000000 30 H 6.662434 2.517615 3.051481 3.204949 0.000000 31 H 4.373148 4.813783 4.285828 2.879446 3.954323 32 H 4.814901 2.741011 2.503495 3.933389 3.034499 33 H 4.765419 6.716116 5.665429 2.166001 5.095058 34 H 4.213050 8.328449 6.899098 4.509246 7.202554 31 32 33 34 31 H 0.000000 32 H 2.302737 0.000000 33 H 4.203016 5.474717 0.000000 34 H 5.720101 6.968036 2.469695 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.883000 -1.087235 0.037402 2 8 0 -2.674723 -0.154479 0.554220 3 8 0 -4.412652 -1.701598 1.440720 4 8 0 -3.050143 -2.296900 -0.697929 5 8 0 1.478130 3.560726 0.665426 6 8 0 -0.666792 3.592155 -0.794637 7 8 0 0.091872 0.538443 0.902573 8 8 0 -4.944370 -0.491730 -0.790475 9 8 0 1.676495 0.170697 -1.705611 10 8 0 4.618497 -3.124974 -0.544397 11 7 0 2.347252 0.066260 0.489969 12 7 0 3.141052 -1.465283 -1.080373 13 6 0 -1.901158 0.570385 -0.438033 14 6 0 1.379768 1.102155 0.873131 15 6 0 -0.865938 1.409159 0.277819 16 6 0 1.345629 2.341226 -0.067168 17 6 0 -0.066680 2.315718 -0.681597 18 6 0 2.321615 -0.393905 -0.831324 19 6 0 3.950682 -2.177565 -0.163964 20 6 0 3.088915 -0.586487 1.448254 21 6 0 3.876822 -1.653096 1.184667 22 1 0 -3.611588 -2.722346 -1.361599 23 1 0 -3.685730 -2.036774 1.987879 24 1 0 2.416105 3.800935 0.697096 25 1 0 -0.115911 4.203831 -0.276780 26 1 0 3.153122 -1.794884 -2.034661 27 1 0 -2.570033 1.221134 -1.010553 28 1 0 -1.402271 -0.141774 -1.101859 29 1 0 1.680835 1.425324 1.877298 30 1 0 -1.351583 2.033883 1.037179 31 1 0 2.122054 2.282430 -0.835984 32 1 0 0.018860 1.841298 -1.663373 33 1 0 3.012716 -0.184549 2.448232 34 1 0 4.451853 -2.131088 1.959091 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3702752 0.1648115 0.1289843 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1988.6283663314 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72726056 A.U. after 13 cycles Convg = 0.7749D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.012302990 RMS 0.002451596 Step number 9 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.72D-01 RLast= 1.00D+00 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00143 0.00233 0.00434 0.00844 0.01338 Eigenvalues --- 0.01542 0.02066 0.02455 0.02464 0.02595 Eigenvalues --- 0.02657 0.02669 0.02740 0.02808 0.02851 Eigenvalues --- 0.02978 0.03568 0.03644 0.04334 0.04567 Eigenvalues --- 0.04942 0.05213 0.05297 0.05441 0.05512 Eigenvalues --- 0.05651 0.05820 0.05956 0.06317 0.06425 Eigenvalues --- 0.06548 0.07728 0.08367 0.10581 0.11548 Eigenvalues --- 0.13581 0.13780 0.14177 0.14364 0.14665 Eigenvalues --- 0.15935 0.16000 0.16000 0.16009 0.16044 Eigenvalues --- 0.16092 0.16141 0.17021 0.18823 0.19493 Eigenvalues --- 0.20063 0.21404 0.22007 0.22108 0.22398 Eigenvalues --- 0.22936 0.24342 0.24617 0.25000 0.25503 Eigenvalues --- 0.25575 0.27484 0.28011 0.28089 0.33625 Eigenvalues --- 0.33909 0.34014 0.34216 0.34251 0.34275 Eigenvalues --- 0.37400 0.38217 0.39038 0.41171 0.41736 Eigenvalues --- 0.45260 0.46255 0.48453 0.50197 0.50512 Eigenvalues --- 0.51346 0.51379 0.51944 0.55783 0.59701 Eigenvalues --- 0.60531 0.61159 0.65203 0.71746 0.77188 Eigenvalues --- 0.89551 0.93904 0.95031 0.97754 0.99865 Eigenvalues --- 1.034381000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 1.00960 -0.00960 Cosine: 1.000 > 0.970 Length: 1.000 GDIIS step was calculated using 2 of the last 9 vectors. Iteration 1 RMS(Cart)= 0.03844291 RMS(Int)= 0.01292699 Iteration 2 RMS(Cart)= 0.01276306 RMS(Int)= 0.00068050 Iteration 3 RMS(Cart)= 0.00065477 RMS(Int)= 0.00010204 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00010203 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04537 -0.00417 0.00001 -0.00514 -0.00513 3.04024 R2 3.06303 -0.00819 0.00004 -0.00583 -0.00579 3.05724 R3 3.10379 -0.00911 0.00009 -0.00403 -0.00394 3.09984 R4 2.78150 0.00186 -0.00001 -0.00009 -0.00010 2.78140 R5 2.74394 -0.00230 0.00004 -0.00268 -0.00264 2.74130 R6 1.83230 0.00229 -0.00005 -0.00298 -0.00303 1.82927 R7 1.82892 0.00389 -0.00006 -0.00291 -0.00297 1.82595 R8 2.70002 0.00184 0.00008 0.00688 0.00697 2.70698 R9 1.83070 -0.00096 -0.00000 -0.00110 -0.00110 1.82959 R10 2.67395 -0.00536 0.00006 -0.00466 -0.00459 2.66936 R11 1.83779 0.00175 0.00003 0.00477 0.00480 1.84260 R12 2.65728 0.00142 -0.00005 -0.00036 -0.00051 2.65677 R13 2.71612 0.00101 0.00007 0.00466 0.00476 2.72088 R14 2.31392 -0.00292 0.00005 0.00100 0.00105 2.31497 R15 2.30538 -0.00125 0.00002 0.00104 0.00107 2.30644 R16 2.77469 0.00577 0.00007 0.00738 0.00746 2.78215 R17 2.64442 0.00674 -0.00008 -0.00198 -0.00206 2.64236 R18 2.60100 0.00432 -0.00007 -0.00024 -0.00031 2.60069 R19 2.59199 0.00511 -0.00011 -0.00296 -0.00307 2.58892 R20 2.67425 -0.00016 -0.00001 -0.00296 -0.00297 2.67128 R21 1.90801 0.00402 -0.00006 -0.00151 -0.00157 1.90644 R22 2.85822 -0.00052 0.00002 0.00049 0.00051 2.85873 R23 2.06892 0.00006 -0.00000 -0.00010 -0.00010 2.06882 R24 2.06726 0.00032 -0.00000 0.00041 0.00041 2.06767 R25 2.94010 0.00071 -0.00004 -0.00468 -0.00481 2.93530 R26 2.07305 0.00024 -0.00002 -0.00079 -0.00081 2.07224 R27 2.91603 0.00143 0.00005 0.00536 0.00552 2.92155 R28 2.07247 0.00068 -0.00002 0.00013 0.00011 2.07258 R29 2.91091 0.00467 -0.00013 0.00402 0.00394 2.91485 R30 2.06782 -0.00276 0.00003 -0.00007 -0.00005 2.06777 R31 2.06688 -0.00145 -0.00006 -0.00692 -0.00698 2.05990 R32 2.73803 0.00276 -0.00010 -0.00485 -0.00495 2.73309 R33 2.55493 -0.00130 0.00003 0.00036 0.00039 2.55532 R34 2.04171 0.00327 -0.00006 -0.00168 -0.00174 2.03997 R35 2.03431 0.00351 -0.00007 -0.00170 -0.00177 2.03254 A1 1.75863 -0.00118 0.00000 -0.00178 -0.00178 1.75685 A2 1.76162 -0.00059 0.00009 0.00698 0.00707 1.76869 A3 2.07928 0.00114 -0.00002 -0.00047 -0.00049 2.07879 A4 1.84850 -0.00010 0.00000 -0.00013 -0.00013 1.84838 A5 1.98742 0.00004 0.00003 0.00119 0.00122 1.98864 A6 1.99524 0.00042 -0.00009 -0.00497 -0.00506 1.99017 A7 2.05921 0.00240 -0.00011 0.00109 0.00098 2.06019 A8 1.95477 -0.00062 0.00004 0.00334 0.00338 1.95814 A9 1.91410 -0.00097 -0.00006 -0.00434 -0.00440 1.90970 A10 1.89461 0.00135 0.00006 0.01033 0.01039 1.90500 A11 1.85938 -0.00293 -0.00018 -0.02174 -0.02192 1.83747 A12 1.93733 0.00028 0.00017 0.00579 0.00529 1.94262 A13 2.05592 0.01230 0.00000 0.01479 0.01478 2.07071 A14 2.10360 -0.00944 0.00000 -0.01085 -0.01084 2.09276 A15 2.10750 -0.00292 -0.00002 -0.00423 -0.00425 2.10325 A16 2.23618 0.00270 -0.00007 0.00016 0.00009 2.23627 A17 2.01943 -0.00167 0.00007 0.00006 0.00013 2.01956 A18 2.02740 -0.00104 0.00000 -0.00014 -0.00014 2.02725 A19 1.89447 0.00003 0.00001 0.00191 0.00192 1.89638 A20 1.90561 0.00005 -0.00002 -0.00070 -0.00071 1.90489 A21 1.90990 -0.00011 -0.00001 -0.00060 -0.00061 1.90929 A22 1.91349 -0.00014 0.00002 -0.00037 -0.00035 1.91314 A23 1.91355 0.00044 -0.00002 0.00045 0.00042 1.91397 A24 1.92649 -0.00027 0.00002 -0.00065 -0.00063 1.92585 A25 1.90300 -0.00276 0.00010 0.01367 0.01380 1.91681 A26 1.88791 -0.00060 -0.00003 -0.00049 -0.00121 1.88670 A27 1.92868 0.00126 -0.00007 -0.01299 -0.01295 1.91573 A28 2.00271 0.00833 -0.00006 0.01683 0.01684 2.01955 A29 1.83990 -0.00273 -0.00011 -0.01133 -0.01141 1.82849 A30 1.90142 -0.00356 0.00016 -0.00697 -0.00672 1.89469 A31 1.90274 0.00042 -0.00002 0.00213 0.00217 1.90491 A32 1.85563 0.00166 0.00007 0.00085 0.00075 1.85638 A33 1.91687 -0.00126 -0.00007 -0.00578 -0.00582 1.91106 A34 1.96714 -0.00065 -0.00006 -0.00522 -0.00518 1.96196 A35 1.91827 0.00045 0.00000 -0.00093 -0.00096 1.91731 A36 1.90202 -0.00064 0.00007 0.00882 0.00891 1.91093 A37 1.94747 -0.00245 -0.00007 -0.02890 -0.02894 1.91853 A38 1.87935 -0.00016 -0.00012 -0.00686 -0.00706 1.87228 A39 1.91804 0.00169 -0.00010 0.00936 0.00931 1.92735 A40 1.82141 0.00132 0.00011 0.00134 0.00088 1.82229 A41 1.94579 0.00012 0.00007 0.01342 0.01359 1.95938 A42 1.94917 -0.00064 0.00012 0.01026 0.01040 1.95957 A43 1.93903 0.00208 0.00028 0.03987 0.04029 1.97932 A44 1.98862 0.00058 -0.00009 0.00078 0.00049 1.98911 A45 1.93130 -0.00289 -0.00015 -0.04263 -0.04270 1.88860 A46 1.80968 -0.00224 0.00000 -0.00689 -0.00724 1.80244 A47 1.92173 0.00083 0.00001 -0.00357 -0.00333 1.91840 A48 1.86871 0.00175 -0.00005 0.01419 0.01411 1.88282 A49 2.13199 0.00590 -0.00007 0.00178 0.00169 2.13369 A50 2.14751 -0.00414 -0.00002 -0.00465 -0.00468 2.14284 A51 2.00133 -0.00154 0.00008 0.00254 0.00262 2.00395 A52 2.09685 0.00079 -0.00003 -0.00009 -0.00012 2.09673 A53 2.21339 0.00100 -0.00002 -0.00002 -0.00004 2.21335 A54 1.97295 -0.00178 0.00005 0.00011 0.00015 1.97310 A55 2.15606 0.00221 -0.00000 0.00203 0.00203 2.15809 A56 2.01524 -0.00305 0.00009 0.00019 0.00028 2.01553 A57 2.11184 0.00084 -0.00009 -0.00224 -0.00233 2.10952 A58 2.09063 0.00135 -0.00003 -0.00060 -0.00063 2.09001 A59 2.07333 -0.00119 0.00005 0.00131 0.00136 2.07468 A60 2.11921 -0.00016 -0.00002 -0.00070 -0.00072 2.11849 D1 3.11818 -0.00012 0.00036 0.02300 0.02337 3.14155 D2 1.22066 0.00046 0.00034 0.02176 0.02210 1.24277 D3 -0.97852 -0.00033 0.00039 0.02281 0.02320 -0.95532 D4 -0.83265 0.00068 0.00049 0.03214 0.03263 -0.80001 D5 0.99593 -0.00039 0.00059 0.03899 0.03958 1.03551 D6 -3.07990 0.00009 0.00049 0.03330 0.03379 -3.04611 D7 -2.72492 -0.00062 0.00117 0.07614 0.07732 -2.64760 D8 1.73187 0.00088 0.00114 0.07568 0.07682 1.80869 D9 -0.47073 0.00063 0.00116 0.07764 0.07879 -0.39194 D10 3.10599 -0.00016 -0.00021 -0.01512 -0.01533 3.09067 D11 1.02083 -0.00004 -0.00023 -0.01539 -0.01562 1.00521 D12 -1.08945 0.00033 -0.00024 -0.01379 -0.01403 -1.10348 D13 1.61554 0.00019 0.00060 0.06429 0.06492 1.68046 D14 -2.67878 0.00040 0.00062 0.04680 0.04739 -2.63139 D15 -0.55211 0.00054 0.00063 0.06065 0.06128 -0.49083 D16 1.83017 -0.00137 -0.00473 -0.28100 -0.28546 1.54471 D17 -0.20603 -0.00034 -0.00487 -0.30025 -0.30504 -0.51107 D18 -2.31269 -0.00087 -0.00463 -0.28769 -0.29266 -2.60535 D19 -2.37583 -0.00696 0.00108 0.03278 0.03386 -2.34197 D20 -0.18719 0.00119 0.00105 0.06218 0.06328 -0.12390 D21 1.89285 -0.00277 0.00118 0.04580 0.04699 1.93984 D22 2.52973 -0.00030 -0.00097 -0.03985 -0.04084 2.48889 D23 0.40457 -0.00073 -0.00093 -0.03529 -0.03630 0.36827 D24 -1.65075 -0.00025 -0.00102 -0.04320 -0.04423 -1.69498 D25 1.22821 -0.00050 0.00033 0.01416 0.01444 1.24265 D26 -0.89205 -0.00337 0.00033 -0.00704 -0.00668 -0.89873 D27 -2.98406 -0.00190 0.00025 -0.00035 -0.00009 -2.98415 D28 -1.72264 0.00011 0.00045 0.01626 0.01667 -1.70597 D29 2.44028 -0.00276 0.00045 -0.00494 -0.00445 2.43583 D30 0.34828 -0.00129 0.00037 0.00175 0.00214 0.35042 D31 0.19792 -0.00134 0.00042 0.00825 0.00868 0.20660 D32 -3.01524 0.00180 0.00012 0.00305 0.00317 -3.01207 D33 -3.13486 -0.00270 0.00030 0.00539 0.00570 -3.12916 D34 -0.06483 0.00044 -0.00000 0.00019 0.00019 -0.06464 D35 3.00007 0.00118 -0.00018 -0.00147 -0.00163 2.99844 D36 -0.15098 0.00083 -0.00019 -0.00302 -0.00319 -0.15417 D37 0.05489 0.00017 -0.00006 -0.00136 -0.00142 0.05346 D38 -3.09616 -0.00017 -0.00007 -0.00290 -0.00298 -3.09914 D39 3.11730 0.00294 -0.00024 -0.00361 -0.00385 3.11345 D40 0.04799 -0.00070 0.00006 0.00134 0.00140 0.04938 D41 -0.04532 0.00259 -0.00018 0.00089 0.00072 -0.04459 D42 -3.11463 -0.00105 0.00012 0.00584 0.00597 -3.10866 D43 3.12893 0.00021 -0.00002 0.00030 0.00028 3.12922 D44 -0.01538 0.00058 -0.00006 -0.00135 -0.00141 -0.01678 D45 0.00844 0.00057 -0.00009 -0.00422 -0.00431 0.00414 D46 -3.13587 0.00094 -0.00013 -0.00587 -0.00599 3.14133 D47 1.17196 -0.00091 -0.00017 -0.00378 -0.00390 1.16807 D48 -3.05516 0.00103 -0.00013 -0.00452 -0.00470 -3.05986 D49 -0.92988 0.00009 -0.00007 0.00255 0.00248 -0.92740 D50 -3.03100 -0.00091 -0.00017 -0.00371 -0.00382 -3.03483 D51 -0.97494 0.00103 -0.00013 -0.00445 -0.00463 -0.97957 D52 1.15034 0.00009 -0.00008 0.00263 0.00255 1.15289 D53 -0.91349 -0.00105 -0.00015 -0.00447 -0.00456 -0.91805 D54 1.14257 0.00089 -0.00011 -0.00520 -0.00536 1.13721 D55 -3.01534 -0.00005 -0.00005 0.00187 0.00181 -3.01352 D56 1.91924 -0.00125 -0.00087 -0.08437 -0.08523 1.83400 D57 -0.10534 -0.00065 -0.00075 -0.06325 -0.06405 -0.16939 D58 -2.21199 -0.00075 -0.00099 -0.08350 -0.08455 -2.29653 D59 -2.23546 0.00035 -0.00080 -0.05574 -0.05649 -2.29195 D60 2.02314 0.00096 -0.00068 -0.03462 -0.03531 1.98784 D61 -0.08350 0.00085 -0.00092 -0.05487 -0.05580 -0.13931 D62 -0.17795 -0.00036 -0.00086 -0.06439 -0.06518 -0.24313 D63 -2.20253 0.00025 -0.00074 -0.04327 -0.04399 -2.24653 D64 1.97401 0.00014 -0.00098 -0.06352 -0.06449 1.90952 D65 -2.59019 0.00053 0.00039 -0.02294 -0.02256 -2.61276 D66 -0.44705 0.00097 0.00044 -0.00479 -0.00426 -0.45132 D67 1.54714 0.00219 0.00039 0.00645 0.00681 1.55395 D68 1.60939 -0.00069 0.00040 -0.02311 -0.02275 1.58664 D69 -2.53066 -0.00025 0.00045 -0.00497 -0.00445 -2.53511 D70 -0.53646 0.00098 0.00040 0.00627 0.00662 -0.52984 D71 -0.52505 -0.00038 0.00039 -0.02471 -0.02438 -0.54943 D72 1.61809 0.00006 0.00043 -0.00656 -0.00608 1.61201 D73 -2.67090 0.00129 0.00038 0.00468 0.00499 -2.66590 D74 0.36681 0.00328 0.00057 0.12053 0.12111 0.48792 D75 -1.74322 0.00189 0.00027 0.07586 0.07615 -1.66706 D76 2.50811 0.00124 0.00029 0.07706 0.07735 2.58545 D77 2.43838 0.00106 0.00049 0.08481 0.08525 2.52364 D78 0.32836 -0.00033 0.00019 0.04014 0.04030 0.36865 D79 -1.70351 -0.00097 0.00020 0.04135 0.04149 -1.66202 D80 -1.74042 0.00168 0.00070 0.10721 0.10788 -1.63253 D81 2.43274 0.00029 0.00040 0.06254 0.06293 2.49567 D82 0.40088 -0.00036 0.00042 0.06374 0.06412 0.46500 D83 3.13721 0.00032 -0.00004 -0.00167 -0.00171 3.13550 D84 -0.01058 0.00024 0.00000 0.00078 0.00079 -0.00979 D85 -0.00144 -0.00008 0.00000 0.00011 0.00011 -0.00133 D86 3.13394 -0.00016 0.00005 0.00256 0.00261 3.13656 D87 -0.01901 -0.00036 0.00005 0.00108 0.00113 -0.01787 D88 3.12895 -0.00027 0.00000 -0.00144 -0.00144 3.12752 D89 3.13254 0.00003 0.00006 0.00269 0.00276 3.13530 D90 -0.00268 0.00011 0.00002 0.00016 0.00019 -0.00249 Item Value Threshold Converged? Maximum Force 0.012303 0.002500 NO RMS Force 0.002452 0.001667 NO Maximum Displacement 0.247197 0.010000 NO RMS Displacement 0.044337 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608826 0.000000 3 O 1.617823 2.483670 0.000000 4 O 1.640367 2.513328 2.600501 0.000000 5 O 7.062576 5.510908 7.857444 7.505585 0.000000 6 O 5.756047 4.493666 6.880873 6.384361 2.622589 7 O 4.387327 2.875956 5.066319 4.555698 3.267638 8 O 1.471854 2.656756 2.591571 2.612161 7.667493 9 O 5.962449 4.923589 7.123113 5.449447 4.209685 10 O 8.739199 7.933849 9.361550 7.696597 7.531661 11 N 6.340415 5.018845 7.059583 6.009818 3.621525 12 N 7.106953 6.171599 7.975304 6.255241 5.628318 13 C 2.624282 1.450633 3.866082 3.119020 4.601047 14 C 5.759560 4.257569 6.468535 5.813672 2.445635 15 C 3.921270 2.407632 4.852505 4.433547 3.150575 16 C 6.249952 4.769666 7.190582 6.447836 1.432474 17 C 5.158870 3.799062 6.280179 5.516010 2.396544 18 C 6.293339 5.185986 7.236553 5.705855 4.361986 19 C 7.890689 6.947936 8.534811 7.006913 6.343411 20 C 7.114606 5.834496 7.590780 6.712585 4.518738 21 C 7.844118 6.732818 8.299130 7.188737 5.779856 22 H 2.162943 3.322472 3.114996 0.966250 8.277504 23 H 2.176580 2.555747 0.968007 2.787292 7.636542 24 H 7.963162 6.409463 8.749741 8.316643 0.968179 25 H 6.361025 4.984949 7.332746 7.061180 2.013021 26 H 7.357372 6.578746 8.338753 6.369470 6.291362 27 H 2.845321 2.084323 4.219000 3.576480 4.933532 28 H 2.892638 2.087025 4.242439 2.772999 4.980852 29 H 6.386933 4.832654 6.882513 6.562223 2.427107 30 H 4.133660 2.602129 4.829486 4.978459 3.167361 31 H 6.976593 5.587454 8.018876 6.986716 2.084112 32 H 5.153654 4.009634 6.453288 5.259016 3.264812 33 H 7.347940 5.982845 7.654353 7.138355 4.397051 34 H 8.594488 7.507446 8.894552 7.936748 6.556936 6 7 8 9 10 6 O 0.000000 7 O 3.604938 0.000000 8 O 5.909822 5.409275 0.000000 9 O 4.233064 3.127286 6.693878 0.000000 10 O 8.544560 6.023128 9.880909 4.562828 0.000000 11 N 4.818755 2.355427 7.396802 2.298701 4.052070 12 N 6.327450 4.185591 8.112615 2.279181 2.284762 13 C 3.301083 2.406275 3.229873 3.822043 7.475978 14 C 3.654998 1.405902 6.717891 2.779836 5.515372 15 C 2.473977 1.439828 4.611743 3.485668 7.171463 16 C 2.478859 2.397113 6.918952 2.792832 6.420785 17 C 1.412563 2.391123 5.608855 2.967886 7.185731 18 C 4.976047 3.011614 7.236321 1.225027 3.577709 19 C 7.413123 4.858354 9.036468 3.609938 1.220518 20 C 6.061576 3.246846 8.311629 3.535801 3.569592 21 C 7.223579 4.389350 9.080239 4.061718 2.386839 22 H 6.961414 5.432882 2.632797 6.007226 8.240878 23 H 6.983303 4.700259 3.416667 6.907515 8.778830 24 H 3.414452 3.982458 8.597837 4.517209 7.485404 25 H 0.975061 3.775949 6.600590 4.711447 8.785673 26 H 6.701675 4.881609 8.259958 2.474194 2.475523 27 H 3.059760 3.352180 2.913955 4.426077 8.389406 28 H 3.815481 2.597394 3.564236 3.143799 6.708920 29 H 4.223316 2.054666 7.400576 3.811115 5.917936 30 H 2.565025 2.080869 4.741715 4.527116 8.065093 31 H 3.042839 3.223318 7.606853 2.431688 6.037048 32 H 2.036135 2.882248 5.523317 2.356583 6.850423 33 H 6.212396 3.367680 8.575341 4.377406 4.488541 34 H 8.166448 5.218920 9.892890 5.137239 2.697240 11 12 13 14 15 11 N 0.000000 12 N 2.332420 0.000000 13 C 4.360104 5.462073 0.000000 14 C 1.472249 3.685015 3.566321 0.000000 15 C 3.493457 5.128609 1.512773 2.349588 0.000000 16 C 2.562124 4.367322 3.714143 1.553292 2.421633 17 C 3.497415 4.981830 2.542050 2.446305 1.546015 18 C 1.398278 1.369998 4.339377 2.469065 3.843114 19 C 2.834657 1.413581 6.451045 4.298244 6.028322 20 C 1.376227 2.673725 5.436528 2.466153 4.580301 21 C 2.405170 2.385564 6.377477 3.730478 5.718778 22 H 6.801622 6.835822 3.798973 6.653569 5.207848 23 H 6.577859 7.534796 3.972530 6.068115 4.755363 24 H 3.808087 5.716479 5.483750 2.908077 4.047278 25 H 4.901046 6.647559 3.943615 3.624534 2.836058 26 H 3.236806 1.008845 5.796337 4.482195 5.654260 27 H 5.250948 6.292742 1.094773 4.373352 2.144515 28 H 4.042996 4.703414 1.094163 3.611504 2.144663 29 H 2.047657 4.379614 4.356183 1.096581 3.025280 30 H 4.246040 6.098010 2.149030 2.913225 1.096762 31 H 2.630370 3.978236 4.421154 2.213132 3.327003 32 H 3.610526 4.576610 2.598691 2.957696 2.174054 33 H 2.082696 3.751495 5.727276 2.597981 4.716014 34 H 3.378509 3.372694 7.282499 4.584853 6.602627 16 17 18 19 20 16 C 0.000000 17 C 1.542474 0.000000 18 C 3.042708 3.623388 0.000000 19 C 5.245484 6.052032 2.503306 0.000000 20 C 3.734318 4.780629 2.408934 2.420959 0.000000 21 C 4.906799 5.895294 2.837123 1.446287 1.352217 22 H 7.186950 6.169428 6.360036 7.636687 7.540404 23 H 6.969553 6.247165 6.860827 7.960284 6.963303 24 H 1.974639 3.198859 4.564621 6.336116 4.559861 25 H 2.414687 1.916244 5.287912 7.617163 6.031611 26 H 4.967174 5.404776 2.023346 2.067155 3.682554 27 H 4.178825 2.750034 5.139691 7.378479 6.408178 28 H 3.842555 2.823072 3.715186 5.767609 5.143579 29 H 2.167810 3.237559 3.326651 4.707459 2.472765 30 H 2.930120 2.173570 4.809448 6.894785 5.188293 31 H 1.094219 2.203652 2.770703 4.935664 3.815388 32 H 2.144700 1.090050 3.305018 5.805124 4.975166 33 H 3.925375 5.042833 3.354365 3.412634 1.079506 34 H 5.818013 6.861791 3.912594 2.179628 2.121328 21 22 23 24 25 21 C 0.000000 22 H 7.945589 0.000000 23 H 7.633499 3.473014 0.000000 24 H 5.747012 9.089179 8.483883 0.000000 25 H 7.267076 7.706175 7.361362 2.785233 0.000000 26 H 3.298441 6.825230 7.973781 6.389171 7.125249 27 H 7.368685 4.054186 4.544836 5.840345 3.822979 28 H 5.908087 3.387140 4.292025 5.766917 4.533986 29 H 3.824574 7.452112 6.396955 2.742104 3.951813 30 H 6.414997 5.766675 4.755868 4.119008 2.666808 31 H 4.801210 7.660389 7.803710 2.186114 3.067641 32 H 5.913168 5.800154 6.475162 3.917775 2.769844 33 H 2.119342 8.025123 6.975202 4.418159 6.035016 34 H 1.075574 8.706259 8.154918 6.465952 8.144891 26 27 28 29 30 26 H 0.000000 27 H 6.533716 0.000000 28 H 4.914661 1.796826 0.000000 29 H 5.272192 5.156482 4.552102 0.000000 30 H 6.686676 2.517754 3.051569 3.248086 0.000000 31 H 4.469066 4.838009 4.326610 2.858950 3.964050 32 H 4.812787 2.731617 2.491079 3.928636 3.035861 33 H 4.760072 6.697937 5.626536 2.139604 5.109227 34 H 4.208684 8.303163 6.856991 4.483582 7.214099 31 32 33 34 31 H 0.000000 32 H 2.340161 0.000000 33 H 4.198821 5.447385 0.000000 34 H 5.750927 6.945282 2.466132 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.864704 -1.104190 0.040142 2 8 0 -2.662896 -0.166476 0.554606 3 8 0 -4.417811 -1.680598 1.446975 4 8 0 -3.036422 -2.336993 -0.656241 5 8 0 1.391531 3.561748 0.733686 6 8 0 -0.659354 3.583297 -0.900751 7 8 0 0.091549 0.570300 0.930527 8 8 0 -4.908859 -0.522922 -0.819057 9 8 0 1.688023 0.158955 -1.726913 10 8 0 4.618535 -3.125895 -0.526390 11 7 0 2.349286 0.078894 0.473166 12 7 0 3.144062 -1.470313 -1.078760 13 6 0 -1.888066 0.554657 -0.437332 14 6 0 1.383988 1.119593 0.863884 15 6 0 -0.871410 1.417832 0.276687 16 6 0 1.330383 2.369061 -0.057351 17 6 0 -0.072375 2.314799 -0.696532 18 6 0 2.326333 -0.397055 -0.841416 19 6 0 3.950676 -2.174014 -0.155511 20 6 0 3.090671 -0.565909 1.436793 21 6 0 3.877077 -1.636796 1.185282 22 1 0 -3.569879 -2.723554 -1.363088 23 1 0 -3.702202 -1.978927 2.026579 24 1 0 2.306912 3.875554 0.764884 25 1 0 -0.291096 4.152641 -0.200053 26 1 0 3.160465 -1.806176 -2.029915 27 1 0 -2.559297 1.188169 -1.026093 28 1 0 -1.373205 -0.160219 -1.086226 29 1 0 1.704163 1.436582 1.863632 30 1 0 -1.373816 2.044789 1.023279 31 1 0 2.127929 2.366314 -0.806502 32 1 0 0.019832 1.822306 -1.664601 33 1 0 3.017781 -0.153826 2.431885 34 1 0 4.451503 -2.105228 1.964683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3674734 0.1653431 0.1293478 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1987.8421661449 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.72890451 A.U. after 12 cycles Convg = 0.8769D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.008042388 RMS 0.001843710 Step number 10 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.24D+00 RLast= 6.41D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00193 0.00232 0.00499 0.00825 0.01345 Eigenvalues --- 0.01553 0.02053 0.02455 0.02461 0.02596 Eigenvalues --- 0.02660 0.02669 0.02740 0.02808 0.02852 Eigenvalues --- 0.03041 0.03463 0.03667 0.04334 0.04562 Eigenvalues --- 0.04857 0.05148 0.05289 0.05416 0.05512 Eigenvalues --- 0.05513 0.05696 0.05822 0.06077 0.06476 Eigenvalues --- 0.06669 0.07682 0.08409 0.10572 0.11560 Eigenvalues --- 0.13527 0.13782 0.14167 0.14402 0.14705 Eigenvalues --- 0.15964 0.15980 0.16000 0.16004 0.16030 Eigenvalues --- 0.16057 0.16591 0.17064 0.18752 0.19234 Eigenvalues --- 0.20138 0.21426 0.22005 0.22096 0.22396 Eigenvalues --- 0.22943 0.24154 0.24498 0.25005 0.25153 Eigenvalues --- 0.25525 0.27528 0.27891 0.28147 0.32610 Eigenvalues --- 0.33628 0.33954 0.34230 0.34266 0.34320 Eigenvalues --- 0.35433 0.37928 0.39158 0.41197 0.41331 Eigenvalues --- 0.43570 0.45509 0.48453 0.49351 0.50414 Eigenvalues --- 0.51335 0.51385 0.51990 0.54601 0.56503 Eigenvalues --- 0.60659 0.61074 0.63199 0.67884 0.77150 Eigenvalues --- 0.81133 0.93774 0.94057 0.95981 0.99806 Eigenvalues --- 1.024731000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.258 < 0.840 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.22744 -0.22744 Cosine: 0.987 > 0.970 Length: 1.013 GDIIS step was calculated using 2 of the last 10 vectors. Iteration 1 RMS(Cart)= 0.07377785 RMS(Int)= 0.00095776 Iteration 2 RMS(Cart)= 0.00243506 RMS(Int)= 0.00013986 Iteration 3 RMS(Cart)= 0.00000225 RMS(Int)= 0.00013986 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013986 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04024 -0.00200 -0.00117 -0.00692 -0.00809 3.03215 R2 3.05724 -0.00659 -0.00132 -0.01321 -0.01453 3.04271 R3 3.09984 -0.00804 -0.00090 -0.01604 -0.01694 3.08290 R4 2.78140 0.00229 -0.00002 0.00172 0.00170 2.78310 R5 2.74130 -0.00168 -0.00060 -0.00751 -0.00811 2.73319 R6 1.82927 0.00379 -0.00069 0.00317 0.00248 1.83175 R7 1.82595 0.00538 -0.00068 0.00577 0.00510 1.83104 R8 2.70698 -0.00006 0.00158 -0.00342 -0.00183 2.70515 R9 1.82959 -0.00075 -0.00025 -0.00076 -0.00101 1.82858 R10 2.66936 -0.00445 -0.00104 -0.01190 -0.01295 2.65641 R11 1.84260 -0.00019 0.00109 -0.00088 0.00022 1.84282 R12 2.65677 0.00220 -0.00012 0.00679 0.00674 2.66351 R13 2.72088 -0.00051 0.00108 -0.00482 -0.00385 2.71703 R14 2.31497 -0.00270 0.00024 -0.00457 -0.00434 2.31063 R15 2.30644 -0.00155 0.00024 -0.00210 -0.00185 2.30459 R16 2.78215 0.00220 0.00170 -0.00116 0.00054 2.78269 R17 2.64236 0.00551 -0.00047 0.00685 0.00646 2.64882 R18 2.60069 0.00475 -0.00007 0.00971 0.00965 2.61034 R19 2.58892 0.00652 -0.00070 0.01167 0.01105 2.59997 R20 2.67128 0.00107 -0.00067 -0.00124 -0.00191 2.66937 R21 1.90644 0.00473 -0.00036 0.00678 0.00642 1.91286 R22 2.85873 -0.00075 0.00012 -0.00209 -0.00198 2.85675 R23 2.06882 0.00016 -0.00002 0.00068 0.00066 2.06948 R24 2.06767 0.00025 0.00009 0.00089 0.00098 2.06865 R25 2.93530 -0.00026 -0.00109 -0.00243 -0.00336 2.93193 R26 2.07224 0.00007 -0.00018 0.00066 0.00047 2.07271 R27 2.92155 0.00002 0.00126 -0.00273 -0.00163 2.91992 R28 2.07258 0.00101 0.00002 0.00374 0.00377 2.07635 R29 2.91485 0.00161 0.00090 0.00870 0.00963 2.92448 R30 2.06777 -0.00236 -0.00001 -0.00393 -0.00394 2.06384 R31 2.05990 0.00018 -0.00159 0.00186 0.00028 2.06017 R32 2.73309 0.00489 -0.00113 0.00941 0.00820 2.74129 R33 2.55532 -0.00126 0.00009 -0.00364 -0.00363 2.55169 R34 2.03997 0.00388 -0.00039 0.00644 0.00604 2.04601 R35 2.03254 0.00419 -0.00040 0.00752 0.00712 2.03966 A1 1.75685 -0.00119 -0.00040 -0.00396 -0.00436 1.75249 A2 1.76869 -0.00082 0.00161 -0.00234 -0.00074 1.76795 A3 2.07879 0.00095 -0.00011 0.00304 0.00293 2.08172 A4 1.84838 -0.00010 -0.00003 -0.00055 -0.00058 1.84779 A5 1.98864 0.00028 0.00028 -0.00062 -0.00034 1.98830 A6 1.99017 0.00055 -0.00115 0.00334 0.00219 1.99236 A7 2.06019 0.00240 0.00022 0.01500 0.01523 2.07541 A8 1.95814 -0.00054 0.00077 -0.00262 -0.00185 1.95630 A9 1.90970 -0.00065 -0.00100 -0.00027 -0.00127 1.90843 A10 1.90500 -0.00017 0.00236 -0.00256 -0.00020 1.90481 A11 1.83747 0.00132 -0.00498 0.01594 0.01096 1.84842 A12 1.94262 -0.00018 0.00120 -0.00735 -0.00686 1.93576 A13 2.07071 0.00616 0.00336 0.01047 0.01375 2.08446 A14 2.09276 -0.00524 -0.00247 -0.00853 -0.01115 2.08161 A15 2.10325 -0.00094 -0.00097 0.00068 -0.00016 2.10309 A16 2.23627 0.00224 0.00002 0.00897 0.00914 2.24541 A17 2.01956 -0.00154 0.00003 -0.00877 -0.00882 2.01074 A18 2.02725 -0.00070 -0.00003 -0.00021 -0.00032 2.02693 A19 1.89638 -0.00009 0.00044 0.00100 0.00144 1.89782 A20 1.90489 0.00020 -0.00016 0.00236 0.00220 1.90709 A21 1.90929 0.00000 -0.00014 0.00137 0.00123 1.91052 A22 1.91314 -0.00021 -0.00008 -0.00312 -0.00320 1.90994 A23 1.91397 0.00034 0.00010 0.00251 0.00260 1.91658 A24 1.92585 -0.00024 -0.00014 -0.00404 -0.00418 1.92167 A25 1.91681 -0.00224 0.00314 -0.00389 -0.00080 1.91601 A26 1.88670 -0.00035 -0.00028 -0.00053 -0.00115 1.88555 A27 1.91573 0.00117 -0.00294 0.00303 0.00007 1.91580 A28 2.01955 0.00477 0.00383 0.01474 0.01868 2.03823 A29 1.82849 -0.00101 -0.00260 0.00556 0.00308 1.83157 A30 1.89469 -0.00241 -0.00153 -0.01929 -0.02084 1.87385 A31 1.90491 0.00049 0.00049 0.00710 0.00777 1.91268 A32 1.85638 0.00071 0.00017 -0.00670 -0.00701 1.84937 A33 1.91106 -0.00065 -0.00132 -0.00006 -0.00126 1.90980 A34 1.96196 -0.00051 -0.00118 -0.00078 -0.00171 1.96025 A35 1.91731 0.00004 -0.00022 -0.00291 -0.00323 1.91408 A36 1.91093 -0.00008 0.00203 0.00332 0.00539 1.91632 A37 1.91853 -0.00082 -0.00658 -0.01099 -0.01771 1.90082 A38 1.87228 -0.00068 -0.00161 -0.00859 -0.01039 1.86190 A39 1.92735 0.00129 0.00212 0.01848 0.02066 1.94801 A40 1.82229 0.00031 0.00020 -0.00521 -0.00538 1.81692 A41 1.95938 0.00028 0.00309 0.00723 0.01046 1.96985 A42 1.95957 -0.00051 0.00236 -0.00330 -0.00084 1.95873 A43 1.97932 0.00044 0.00916 -0.00024 0.00916 1.98847 A44 1.98911 -0.00037 0.00011 -0.00269 -0.00246 1.98665 A45 1.88860 -0.00064 -0.00971 -0.00655 -0.01632 1.87228 A46 1.80244 -0.00045 -0.00165 -0.00627 -0.00843 1.79401 A47 1.91840 0.00007 -0.00076 -0.00190 -0.00252 1.91588 A48 1.88282 0.00103 0.00321 0.01893 0.02226 1.90508 A49 2.13369 0.00373 0.00039 0.01005 0.00972 2.14341 A50 2.14284 -0.00140 -0.00106 0.00151 -0.00027 2.14257 A51 2.00395 -0.00210 0.00060 -0.00708 -0.00684 1.99711 A52 2.09673 0.00078 -0.00003 0.00365 0.00363 2.10036 A53 2.21335 0.00098 -0.00001 0.00240 0.00240 2.21575 A54 1.97310 -0.00175 0.00003 -0.00604 -0.00602 1.96708 A55 2.15809 0.00122 0.00046 0.00067 0.00115 2.15924 A56 2.01553 -0.00259 0.00006 -0.01197 -0.01191 2.00361 A57 2.10952 0.00137 -0.00053 0.01132 0.01078 2.12030 A58 2.09001 0.00136 -0.00014 0.00356 0.00332 2.09333 A59 2.07468 -0.00121 0.00031 -0.00509 -0.00474 2.06994 A60 2.11849 -0.00015 -0.00016 0.00150 0.00137 2.11987 D1 3.14155 -0.00038 0.00531 -0.01094 -0.00562 3.13593 D2 1.24277 0.00027 0.00503 -0.00864 -0.00361 1.23916 D3 -0.95532 -0.00039 0.00528 -0.01307 -0.00779 -0.96311 D4 -0.80001 0.00064 0.00742 -0.00763 -0.00021 -0.80022 D5 1.03551 -0.00067 0.00900 -0.01167 -0.00266 1.03285 D6 -3.04611 0.00015 0.00769 -0.00820 -0.00052 -3.04663 D7 -2.64760 -0.00080 0.01759 -0.02450 -0.00691 -2.65451 D8 1.80869 0.00079 0.01747 -0.01926 -0.00179 1.80690 D9 -0.39194 0.00013 0.01792 -0.02031 -0.00239 -0.39433 D10 3.09067 -0.00014 -0.00349 0.00319 -0.00030 3.09037 D11 1.00521 0.00005 -0.00355 0.00500 0.00144 1.00665 D12 -1.10348 0.00022 -0.00319 0.00765 0.00446 -1.09902 D13 1.68046 0.00076 0.01477 0.02436 0.03909 1.71955 D14 -2.63139 0.00036 0.01078 0.00835 0.01916 -2.61223 D15 -0.49083 0.00009 0.01394 0.01002 0.02395 -0.46688 D16 1.54471 -0.00004 -0.06492 0.10793 0.04291 1.58762 D17 -0.51107 0.00049 -0.06938 0.11828 0.04908 -0.46199 D18 -2.60535 -0.00013 -0.06656 0.10063 0.03398 -2.57137 D19 -2.34197 -0.00399 0.00770 -0.06435 -0.05655 -2.39852 D20 -0.12390 0.00026 0.01439 -0.04876 -0.03423 -0.15813 D21 1.93984 -0.00218 0.01069 -0.07056 -0.05983 1.88000 D22 2.48889 0.00002 -0.00929 0.06349 0.05415 2.54304 D23 0.36827 -0.00007 -0.00826 0.06440 0.05601 0.42428 D24 -1.69498 -0.00003 -0.01006 0.06424 0.05420 -1.64079 D25 1.24265 -0.00057 0.00328 -0.00996 -0.00668 1.23597 D26 -0.89873 -0.00182 -0.00152 -0.01700 -0.01850 -0.91723 D27 -2.98415 -0.00085 -0.00002 -0.00527 -0.00531 -2.98946 D28 -1.70597 -0.00036 0.00379 -0.02520 -0.02141 -1.72738 D29 2.43583 -0.00162 -0.00101 -0.03224 -0.03322 2.40261 D30 0.35042 -0.00064 0.00049 -0.02051 -0.02004 0.33038 D31 0.20660 -0.00185 0.00197 -0.06241 -0.06069 0.14591 D32 -3.01207 0.00135 0.00072 0.00112 0.00173 -3.01034 D33 -3.12916 -0.00255 0.00130 -0.04812 -0.04701 3.10701 D34 -0.06464 0.00066 0.00004 0.01541 0.01541 -0.04923 D35 2.99844 0.00064 -0.00037 0.01521 0.01464 3.01308 D36 -0.15417 0.00049 -0.00072 0.01800 0.01714 -0.13703 D37 0.05346 0.00007 -0.00032 -0.00139 -0.00178 0.05168 D38 -3.09914 -0.00008 -0.00068 0.00140 0.00071 -3.09843 D39 3.11345 0.00254 -0.00087 0.04349 0.04236 -3.12737 D40 0.04938 -0.00094 0.00032 -0.02083 -0.02052 0.02886 D41 -0.04459 0.00234 0.00016 0.04248 0.04247 -0.00213 D42 -3.10866 -0.00114 0.00136 -0.02184 -0.02042 -3.12908 D43 3.12922 0.00028 0.00006 0.00759 0.00770 3.13691 D44 -0.01678 0.00060 -0.00032 0.01100 0.01068 -0.00611 D45 0.00414 0.00049 -0.00098 0.00867 0.00766 0.01180 D46 3.14133 0.00081 -0.00136 0.01208 0.01064 -3.13122 D47 1.16807 -0.00038 -0.00089 0.02735 0.02664 1.19471 D48 -3.05986 0.00051 -0.00107 0.02316 0.02193 -3.03793 D49 -0.92740 0.00008 0.00056 0.02481 0.02536 -0.90204 D50 -3.03483 -0.00032 -0.00087 0.02898 0.02828 -3.00654 D51 -0.97957 0.00057 -0.00105 0.02479 0.02357 -0.95599 D52 1.15289 0.00015 0.00058 0.02644 0.02700 1.17989 D53 -0.91805 -0.00053 -0.00104 0.02359 0.02273 -0.89532 D54 1.13721 0.00036 -0.00122 0.01940 0.01802 1.15523 D55 -3.01352 -0.00006 0.00041 0.02105 0.02145 -2.99208 D56 1.83400 -0.00114 -0.01939 -0.00353 -0.02287 1.81114 D57 -0.16939 -0.00015 -0.01457 0.01404 -0.00054 -0.16993 D58 -2.29653 0.00011 -0.01923 0.01736 -0.00187 -2.29841 D59 -2.29195 -0.00098 -0.01285 0.00142 -0.01132 -2.30327 D60 1.98784 0.00002 -0.00803 0.01899 0.01101 1.99884 D61 -0.13931 0.00028 -0.01269 0.02231 0.00967 -0.12963 D62 -0.24313 -0.00100 -0.01482 0.00394 -0.01088 -0.25400 D63 -2.24653 0.00000 -0.01001 0.02151 0.01145 -2.23507 D64 1.90952 0.00026 -0.01467 0.02484 0.01012 1.91963 D65 -2.61276 0.00055 -0.00513 -0.04425 -0.04931 -2.66206 D66 -0.45132 0.00004 -0.00097 -0.05195 -0.05285 -0.50417 D67 1.55395 0.00103 0.00155 -0.03426 -0.03271 1.52124 D68 1.58664 -0.00021 -0.00517 -0.04820 -0.05336 1.53327 D69 -2.53511 -0.00072 -0.00101 -0.05590 -0.05691 -2.59202 D70 -0.52984 0.00026 0.00150 -0.03821 -0.03677 -0.56661 D71 -0.54943 0.00014 -0.00554 -0.04632 -0.05191 -0.60134 D72 1.61201 -0.00037 -0.00138 -0.05403 -0.05546 1.55656 D73 -2.66590 0.00061 0.00114 -0.03634 -0.03532 -2.70122 D74 0.48792 0.00109 0.02754 0.03514 0.06265 0.55057 D75 -1.66706 0.00108 0.01732 0.04131 0.05853 -1.60853 D76 2.58545 0.00078 0.01759 0.03845 0.05606 2.64151 D77 2.52364 0.00001 0.01939 0.01635 0.03567 2.55931 D78 0.36865 -0.00001 0.00916 0.02252 0.03155 0.40020 D79 -1.66202 -0.00031 0.00944 0.01966 0.02908 -1.63294 D80 -1.63253 0.00026 0.02454 0.01995 0.04447 -1.58806 D81 2.49567 0.00025 0.01431 0.02612 0.04035 2.53602 D82 0.46500 -0.00005 0.01458 0.02326 0.03788 0.50288 D83 3.13550 0.00040 -0.00039 0.00819 0.00783 -3.13986 D84 -0.00979 0.00019 0.00018 0.00069 0.00085 -0.00894 D85 -0.00133 0.00006 0.00003 0.00452 0.00461 0.00327 D86 3.13656 -0.00016 0.00059 -0.00299 -0.00237 3.13419 D87 -0.01787 -0.00040 0.00026 -0.00895 -0.00870 -0.02657 D88 3.12752 -0.00017 -0.00033 -0.00123 -0.00150 3.12601 D89 3.13530 -0.00022 0.00063 -0.01174 -0.01121 3.12409 D90 -0.00249 0.00001 0.00004 -0.00402 -0.00402 -0.00651 Item Value Threshold Converged? Maximum Force 0.008042 0.002500 NO RMS Force 0.001844 0.001667 NO Maximum Displacement 0.274023 0.010000 NO RMS Displacement 0.073088 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604546 0.000000 3 O 1.610135 2.469972 0.000000 4 O 1.631403 2.502302 2.586636 0.000000 5 O 6.996789 5.441717 7.752387 7.478200 0.000000 6 O 5.721293 4.463626 6.834655 6.352763 2.628805 7 O 4.404474 2.896833 5.067819 4.567910 3.241198 8 O 1.472753 2.656051 2.585457 2.607058 7.605071 9 O 6.065182 5.005519 7.190703 5.555532 4.304831 10 O 8.967276 8.096172 9.553942 7.989502 7.549725 11 N 6.430510 5.088012 7.118398 6.133198 3.622119 12 N 7.300435 6.316079 8.128868 6.494581 5.666375 13 C 2.628777 1.446341 3.854020 3.118552 4.554510 14 C 5.789526 4.280466 6.471964 5.864634 2.428143 15 C 3.920484 2.404564 4.830777 4.431030 3.098216 16 C 6.266542 4.776231 7.176993 6.491517 1.431504 17 C 5.158376 3.792509 6.258739 5.523258 2.390779 18 C 6.443625 5.304475 7.351346 5.886038 4.400472 19 C 8.091621 7.095080 8.699673 7.266481 6.358538 20 C 7.217686 5.910275 7.661829 6.863381 4.492087 21 C 7.998422 6.844418 8.420746 7.402095 5.759200 22 H 2.155828 3.315396 3.101914 0.968947 8.263427 23 H 2.169300 2.539842 0.969320 2.772167 7.528313 24 H 7.917063 6.357871 8.662244 8.320737 0.967645 25 H 6.351003 4.985603 7.313709 7.057965 2.015930 26 H 7.567598 6.732477 8.507367 6.622210 6.348103 27 H 2.857108 2.082440 4.217839 3.579842 4.868320 28 H 2.900398 2.084570 4.234632 2.779796 4.974691 29 H 6.381376 4.822808 6.848029 6.587629 2.382001 30 H 4.119172 2.587214 4.788656 4.960976 3.070435 31 H 7.027220 5.618861 8.037508 7.075547 2.096107 32 H 5.167336 4.010079 6.445847 5.277366 3.283884 33 H 7.397565 6.011646 7.673691 7.238760 4.331681 34 H 8.750564 7.618370 9.019444 8.157523 6.525268 6 7 8 9 10 6 O 0.000000 7 O 3.607943 0.000000 8 O 5.877756 5.433131 0.000000 9 O 4.305360 3.122560 6.824479 0.000000 10 O 8.587316 6.041675 10.130131 4.566201 0.000000 11 N 4.827622 2.357886 7.493401 2.305888 4.059706 12 N 6.377279 4.198827 8.327805 2.282251 2.285405 13 C 3.271774 2.410392 3.246585 3.916132 7.622224 14 C 3.656143 1.409469 6.752052 2.804389 5.524185 15 C 2.475007 1.437789 4.623484 3.547728 7.231991 16 C 2.475610 2.397451 6.941192 2.883139 6.456219 17 C 1.405713 2.382555 5.618748 3.049624 7.240999 18 C 5.015305 3.024179 7.402778 1.222733 3.586685 19 C 7.450592 4.877353 9.253061 3.614929 1.219536 20 C 6.063327 3.255639 8.417153 3.544614 3.572938 21 C 7.234401 4.402111 9.240449 4.066766 2.391360 22 H 6.935729 5.450817 2.627005 6.132975 8.572396 23 H 6.935985 4.692666 3.411846 6.949534 8.943467 24 H 3.398156 3.973080 8.549151 4.630441 7.524033 25 H 0.975176 3.818878 6.582946 4.783634 8.818335 26 H 6.764630 4.891933 8.501181 2.471150 2.478701 27 H 3.006394 3.351778 2.940888 4.526018 8.538440 28 H 3.790060 2.596769 3.583705 3.249573 6.897924 29 H 4.213101 2.057991 7.394373 3.839073 5.917514 30 H 2.591668 2.079712 4.743802 4.584128 8.090696 31 H 3.018974 3.228252 7.662469 2.553669 6.100163 32 H 2.018583 2.855848 5.553883 2.444770 6.929760 33 H 6.184641 3.360438 8.621682 4.383227 4.499852 34 H 8.173759 5.235616 10.052786 5.146032 2.700565 11 12 13 14 15 11 N 0.000000 12 N 2.335092 0.000000 13 C 4.422344 5.600573 0.000000 14 C 1.472534 3.695713 3.584902 0.000000 15 C 3.510818 5.193254 1.511728 2.345302 0.000000 16 C 2.575747 4.414555 3.727348 1.551512 2.416842 17 C 3.512527 5.043561 2.539015 2.443802 1.545155 18 C 1.401698 1.375844 4.454740 2.482243 3.901126 19 C 2.843236 1.412572 6.584323 4.307708 6.083524 20 C 1.381332 2.673081 5.501068 2.462779 4.590837 21 C 2.408737 2.383602 6.473564 3.728292 5.745481 22 H 6.939426 7.104613 3.807641 6.714412 5.214647 23 H 6.623066 7.660465 3.952188 6.063085 4.723895 24 H 3.830234 5.773960 5.452981 2.908121 4.005388 25 H 4.918902 6.689617 3.939987 3.647351 2.864898 26 H 3.240495 1.012242 5.946497 4.495559 5.728008 27 H 5.300405 6.432091 1.095121 4.377543 2.141526 28 H 4.136696 4.880880 1.094684 3.651997 2.146025 29 H 2.050425 4.384465 4.345806 1.096832 2.995600 30 H 4.233388 6.136270 2.147257 2.883895 1.098756 31 H 2.661488 4.052737 4.457460 2.217362 3.331688 32 H 3.632808 4.657795 2.603273 2.954769 2.171567 33 H 2.082043 3.753443 5.746358 2.577695 4.689424 34 H 3.386376 3.373218 7.376108 4.584214 6.625650 16 17 18 19 20 16 C 0.000000 17 C 1.547569 0.000000 18 C 3.087789 3.675333 0.000000 19 C 5.278429 6.101809 2.513181 0.000000 20 C 3.734027 4.789893 2.416223 2.425445 0.000000 21 C 4.913363 5.917325 2.844111 1.450628 1.350298 22 H 7.243959 6.187826 6.560104 7.926482 7.707209 23 H 6.948355 6.217809 6.953235 8.101323 7.023051 24 H 1.973262 3.190868 4.619799 6.371587 4.554697 25 H 2.405875 1.917916 5.325648 7.648394 6.040527 26 H 5.026013 5.478324 2.025792 2.068733 3.685244 27 H 4.173167 2.733477 5.248892 7.509464 6.459406 28 H 3.885507 2.830789 3.862606 5.943333 5.247162 29 H 2.150805 3.221042 3.338351 4.708803 2.463175 30 H 2.899821 2.178256 4.845725 6.914870 5.156909 31 H 1.092136 2.205998 2.835844 4.994611 3.835585 32 H 2.165773 1.090196 3.366998 5.875952 4.999090 33 H 3.896193 5.020622 3.359015 3.423710 1.082703 34 H 5.820132 6.880870 3.923384 2.183632 2.123567 21 22 23 24 25 21 C 0.000000 22 H 8.181793 0.000000 23 H 7.739786 3.459903 0.000000 24 H 5.746506 9.107522 8.395618 0.000000 25 H 7.277704 7.705025 7.346070 2.742088 0.000000 26 H 3.301097 7.114589 8.108866 6.465869 7.176612 27 H 7.455348 4.067275 4.535738 5.783115 3.786950 28 H 6.047805 3.403817 4.275157 5.784532 4.535206 29 H 3.812990 7.486460 6.358725 2.718750 3.966410 30 H 6.398718 5.758982 4.704094 4.025297 2.718029 31 H 4.831196 7.766685 7.813691 2.199026 3.015615 32 H 5.955175 5.833123 6.455730 3.942023 2.755680 33 H 2.126644 8.138845 6.989576 4.375749 6.019682 34 H 1.079343 8.951176 8.266669 6.453330 8.151984 26 27 28 29 30 26 H 0.000000 27 H 6.692819 0.000000 28 H 5.099794 1.794919 0.000000 29 H 5.281292 5.129510 4.571635 0.000000 30 H 6.740704 2.523235 3.051657 3.178432 0.000000 31 H 4.557274 4.851712 4.402134 2.851919 3.939883 32 H 4.906954 2.729840 2.501745 3.918334 3.044066 33 H 4.765186 6.700471 5.686813 2.109685 5.033335 34 H 4.213429 8.386974 6.996141 4.471357 7.188989 31 32 33 34 31 H 0.000000 32 H 2.373403 0.000000 33 H 4.191248 5.441454 0.000000 34 H 5.776407 6.986453 2.479065 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.922039 -1.118217 0.047604 2 8 0 -2.699075 -0.202100 0.537150 3 8 0 -4.434331 -1.698394 1.459512 4 8 0 -3.130729 -2.346173 -0.678639 5 8 0 1.257245 3.524490 0.806108 6 8 0 -0.728874 3.530246 -0.916074 7 8 0 0.092432 0.500350 0.862250 8 8 0 -4.987435 -0.518501 -0.773539 9 8 0 1.736254 0.103533 -1.762777 10 8 0 4.829425 -3.001033 -0.480529 11 7 0 2.379309 0.098843 0.451626 12 7 0 3.285851 -1.422311 -1.070519 13 6 0 -1.929379 0.522592 -0.449913 14 6 0 1.368101 1.099028 0.832999 15 6 0 -0.891729 1.359940 0.262444 16 6 0 1.280067 2.374470 -0.046028 17 6 0 -0.117026 2.282354 -0.705281 18 6 0 2.413438 -0.378288 -0.865924 19 6 0 4.110200 -2.080298 -0.130913 20 6 0 3.134361 -0.507600 1.436614 21 6 0 3.981015 -1.534064 1.206720 22 1 0 -3.691967 -2.724058 -1.372233 23 1 0 -3.701956 -2.009502 2.013064 24 1 0 2.147415 3.900697 0.855138 25 1 0 -0.354959 4.128389 -0.242738 26 1 0 3.328308 -1.768747 -2.020685 27 1 0 -2.597307 1.177240 -1.019648 28 1 0 -1.436008 -0.187612 -1.121128 29 1 0 1.651924 1.416961 1.843645 30 1 0 -1.375444 1.962413 1.043668 31 1 0 2.082115 2.436962 -0.784658 32 1 0 -0.022292 1.799785 -1.678256 33 1 0 3.006436 -0.091273 2.427852 34 1 0 4.564620 -1.971860 2.002158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3774421 0.1589136 0.1266124 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.2246242146 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73016881 A.U. after 12 cycles Convg = 0.7663D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003064651 RMS 0.000721433 Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 9.76D-01 RLast= 3.01D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00191 0.00233 0.00524 0.00785 0.01326 Eigenvalues --- 0.01554 0.02052 0.02441 0.02458 0.02598 Eigenvalues --- 0.02661 0.02669 0.02741 0.02808 0.02854 Eigenvalues --- 0.03098 0.03488 0.03584 0.04347 0.04568 Eigenvalues --- 0.04883 0.05172 0.05280 0.05408 0.05512 Eigenvalues --- 0.05598 0.05812 0.06002 0.06118 0.06635 Eigenvalues --- 0.06813 0.07708 0.08423 0.10579 0.11562 Eigenvalues --- 0.13366 0.13786 0.14145 0.14408 0.14687 Eigenvalues --- 0.15796 0.15944 0.15999 0.16004 0.16018 Eigenvalues --- 0.16032 0.16840 0.17056 0.18580 0.19478 Eigenvalues --- 0.20092 0.21406 0.22004 0.22078 0.22399 Eigenvalues --- 0.22952 0.23753 0.24456 0.25001 0.25309 Eigenvalues --- 0.25570 0.27533 0.27942 0.28192 0.33033 Eigenvalues --- 0.33633 0.33953 0.34234 0.34268 0.34380 Eigenvalues --- 0.35200 0.37818 0.39111 0.41025 0.41347 Eigenvalues --- 0.43976 0.46208 0.48448 0.49176 0.50648 Eigenvalues --- 0.51338 0.51389 0.52144 0.52825 0.56639 Eigenvalues --- 0.60720 0.61080 0.62050 0.67523 0.77112 Eigenvalues --- 0.78530 0.93493 0.93940 0.95889 0.99830 Eigenvalues --- 1.022261000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.89398 0.25028 -0.22886 0.08460 Cosine: 0.847 > 0.710 Length: 1.051 GDIIS step was calculated using 4 of the last 11 vectors. Iteration 1 RMS(Cart)= 0.02810477 RMS(Int)= 0.00102228 Iteration 2 RMS(Cart)= 0.00106899 RMS(Int)= 0.00003691 Iteration 3 RMS(Cart)= 0.00000344 RMS(Int)= 0.00003685 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03215 0.00099 0.00003 0.00113 0.00116 3.03331 R2 3.04271 -0.00108 0.00033 -0.00240 -0.00208 3.04064 R3 3.08290 -0.00259 0.00047 -0.00339 -0.00293 3.07998 R4 2.78310 0.00133 -0.00007 0.00120 0.00113 2.78423 R5 2.73319 -0.00009 0.00014 -0.00023 -0.00009 2.73310 R6 1.83175 0.00243 -0.00029 0.00361 0.00332 1.83507 R7 1.83104 0.00275 -0.00042 0.00471 0.00430 1.83534 R8 2.70515 0.00074 0.00047 0.00147 0.00194 2.70709 R9 1.82858 0.00016 -0.00003 -0.00007 -0.00010 1.82848 R10 2.65641 -0.00008 0.00014 -0.00425 -0.00411 2.65230 R11 1.84282 -0.00022 0.00039 -0.00006 0.00033 1.84314 R12 2.66351 0.00064 -0.00039 0.00263 0.00237 2.66588 R13 2.71703 -0.00035 0.00046 -0.00187 -0.00139 2.71564 R14 2.31063 -0.00136 0.00020 -0.00249 -0.00229 2.30834 R15 2.30459 -0.00081 0.00017 -0.00191 -0.00173 2.30286 R16 2.78269 -0.00212 0.00039 -0.00269 -0.00230 2.78038 R17 2.64882 0.00073 -0.00027 0.00284 0.00256 2.65139 R18 2.61034 0.00170 -0.00041 0.00478 0.00437 2.61471 R19 2.59997 0.00273 -0.00063 0.00622 0.00559 2.60555 R20 2.66937 0.00112 -0.00014 0.00216 0.00202 2.67139 R21 1.91286 0.00181 -0.00039 0.00415 0.00376 1.91662 R22 2.85675 -0.00048 0.00013 -0.00213 -0.00200 2.85475 R23 2.06948 0.00009 -0.00005 0.00036 0.00031 2.06979 R24 2.06865 0.00012 -0.00001 0.00024 0.00023 2.06888 R25 2.93193 0.00037 0.00001 0.00018 0.00026 2.93219 R26 2.07271 -0.00014 0.00002 -0.00048 -0.00047 2.07225 R27 2.91992 -0.00007 0.00055 -0.00001 0.00044 2.92036 R28 2.07635 0.00002 -0.00017 0.00092 0.00075 2.07710 R29 2.92448 -0.00145 0.00065 -0.00280 -0.00224 2.92224 R30 2.06384 -0.00052 0.00019 -0.00256 -0.00237 2.06147 R31 2.06017 0.00089 -0.00049 0.00189 0.00141 2.06158 R32 2.74129 0.00306 -0.00069 0.00733 0.00664 2.74793 R33 2.55169 -0.00049 0.00018 -0.00192 -0.00173 2.54996 R34 2.04601 0.00144 -0.00038 0.00400 0.00363 2.04964 R35 2.03966 0.00159 -0.00043 0.00459 0.00416 2.04382 A1 1.75249 -0.00037 0.00017 -0.00334 -0.00317 1.74932 A2 1.76795 -0.00065 0.00033 -0.00209 -0.00176 1.76619 A3 2.08172 0.00036 -0.00021 0.00229 0.00208 2.08380 A4 1.84779 0.00038 0.00000 0.00109 0.00109 1.84889 A5 1.98830 0.00011 -0.00005 0.00202 0.00197 1.99027 A6 1.99236 0.00009 -0.00017 -0.00058 -0.00075 1.99161 A7 2.07541 0.00093 -0.00048 0.00379 0.00332 2.07873 A8 1.95630 0.00017 0.00036 -0.00254 -0.00218 1.95412 A9 1.90843 0.00026 0.00005 -0.00161 -0.00156 1.90687 A10 1.90481 0.00008 0.00096 0.00073 0.00169 1.90649 A11 1.84842 -0.00074 -0.00274 -0.00172 -0.00446 1.84396 A12 1.93576 -0.00078 -0.00005 -0.00386 -0.00369 1.93207 A13 2.08446 -0.00171 0.00067 -0.00268 -0.00200 2.08246 A14 2.08161 0.00087 -0.00042 0.00053 0.00011 2.08172 A15 2.10309 0.00083 -0.00038 0.00228 0.00190 2.10499 A16 2.24541 0.00027 -0.00031 0.00361 0.00329 2.24870 A17 2.01074 -0.00032 0.00032 -0.00357 -0.00325 2.00749 A18 2.02693 0.00006 -0.00001 -0.00005 -0.00006 2.02687 A19 1.89782 0.00019 0.00003 0.00134 0.00138 1.89920 A20 1.90709 0.00007 -0.00018 0.00161 0.00144 1.90853 A21 1.91052 -0.00003 -0.00012 0.00009 -0.00003 1.91049 A22 1.90994 -0.00025 0.00009 -0.00200 -0.00191 1.90803 A23 1.91658 -0.00001 0.00000 -0.00008 -0.00008 1.91650 A24 1.92167 0.00004 0.00017 -0.00093 -0.00076 1.92091 A25 1.91601 -0.00078 0.00120 -0.00966 -0.00859 1.90741 A26 1.88555 0.00045 0.00019 -0.00311 -0.00288 1.88266 A27 1.91580 0.00041 -0.00127 0.01116 0.00985 1.92564 A28 2.03823 -0.00026 0.00095 -0.00134 -0.00048 2.03775 A29 1.83157 0.00029 -0.00104 0.00469 0.00373 1.83530 A30 1.87385 -0.00005 -0.00013 -0.00010 -0.00027 1.87359 A31 1.91268 -0.00063 -0.00035 0.00118 0.00087 1.91355 A32 1.84937 0.00001 0.00022 -0.00417 -0.00400 1.84537 A33 1.90980 0.00059 -0.00009 0.00396 0.00388 1.91367 A34 1.96025 0.00038 -0.00005 0.00006 0.00001 1.96026 A35 1.91408 -0.00008 0.00020 -0.00183 -0.00164 1.91244 A36 1.91632 -0.00026 0.00005 0.00092 0.00100 1.91732 A37 1.90082 0.00124 -0.00166 0.00617 0.00449 1.90530 A38 1.86190 -0.00031 0.00118 -0.00735 -0.00624 1.85566 A39 1.94801 -0.00067 0.00001 -0.00140 -0.00140 1.94661 A40 1.81692 -0.00053 -0.00025 -0.00194 -0.00224 1.81468 A41 1.96985 0.00020 0.00020 0.00405 0.00431 1.97415 A42 1.95873 0.00011 0.00053 0.00004 0.00059 1.95932 A43 1.98847 -0.00044 0.00236 0.00068 0.00307 1.99154 A44 1.98665 -0.00055 0.00112 -0.00504 -0.00382 1.98283 A45 1.87228 0.00126 -0.00313 0.01075 0.00762 1.87990 A46 1.79401 0.00065 -0.00017 -0.00712 -0.00748 1.78653 A47 1.91588 -0.00036 -0.00026 0.00100 0.00077 1.91665 A48 1.90508 -0.00065 0.00008 -0.00095 -0.00083 1.90425 A49 2.14341 -0.00003 -0.00014 0.00203 0.00192 2.14533 A50 2.14257 0.00080 -0.00047 0.00217 0.00173 2.14430 A51 1.99711 -0.00078 0.00041 -0.00398 -0.00355 1.99356 A52 2.10036 0.00035 -0.00011 0.00150 0.00138 2.10174 A53 2.21575 0.00018 -0.00013 0.00166 0.00153 2.21728 A54 1.96708 -0.00053 0.00024 -0.00315 -0.00292 1.96416 A55 2.15924 -0.00016 0.00018 -0.00067 -0.00050 2.15874 A56 2.00361 -0.00049 0.00051 -0.00516 -0.00465 1.99897 A57 2.12030 0.00064 -0.00069 0.00583 0.00514 2.12544 A58 2.09333 0.00035 -0.00020 0.00180 0.00159 2.09492 A59 2.06994 -0.00039 0.00030 -0.00287 -0.00257 2.06737 A60 2.11987 0.00005 -0.00009 0.00106 0.00098 2.12084 D1 3.13593 -0.00015 0.00075 0.00054 0.00129 3.13722 D2 1.23916 -0.00028 0.00061 0.00085 0.00145 1.24061 D3 -0.96311 -0.00009 0.00070 0.00186 0.00256 -0.96055 D4 -0.80022 0.00038 0.00041 0.01155 0.01196 -0.78826 D5 1.03285 -0.00035 0.00083 0.00845 0.00927 1.04212 D6 -3.04663 0.00013 0.00058 0.00990 0.01048 -3.03616 D7 -2.65451 -0.00010 0.00155 0.01866 0.02020 -2.63431 D8 1.80690 0.00042 0.00124 0.02267 0.02391 1.83081 D9 -0.39433 -0.00008 0.00141 0.01963 0.02105 -0.37328 D10 3.09037 -0.00005 -0.00034 -0.00265 -0.00300 3.08737 D11 1.00665 0.00010 -0.00037 -0.00198 -0.00235 1.00431 D12 -1.09902 0.00003 -0.00039 -0.00189 -0.00228 -1.10130 D13 1.71955 0.00057 -0.00010 0.04809 0.04798 1.76754 D14 -2.61223 0.00038 -0.00068 0.04510 0.04440 -2.56783 D15 -0.46688 -0.00011 0.00074 0.03939 0.04015 -0.42673 D16 1.58762 -0.00082 -0.00404 -0.11396 -0.11805 1.46957 D17 -0.46199 -0.00095 -0.00631 -0.10141 -0.10769 -0.56968 D18 -2.57137 -0.00067 -0.00502 -0.10458 -0.10958 -2.68095 D19 -2.39852 0.00008 0.00139 0.00626 0.00765 -2.39087 D20 -0.15813 -0.00047 0.00349 -0.00443 -0.00092 -0.15905 D21 1.88000 -0.00005 0.00268 -0.00022 0.00251 1.88251 D22 2.54304 0.00045 -0.00310 0.02342 0.02035 2.56339 D23 0.42428 0.00034 -0.00298 0.02516 0.02223 0.44650 D24 -1.64079 0.00034 -0.00311 0.02435 0.02128 -1.61950 D25 1.23597 -0.00018 -0.00014 -0.01323 -0.01329 1.22268 D26 -0.91723 0.00006 -0.00194 0.00013 -0.00189 -0.91912 D27 -2.98946 0.00007 -0.00162 -0.00235 -0.00398 -2.99344 D28 -1.72738 -0.00024 0.00068 -0.01429 -0.01352 -1.74090 D29 2.40261 -0.00000 -0.00112 -0.00093 -0.00212 2.40049 D30 0.33038 0.00001 -0.00079 -0.00341 -0.00421 0.32617 D31 0.14591 -0.00006 0.00402 -0.01890 -0.01491 0.13100 D32 -3.01034 -0.00039 -0.00075 -0.00279 -0.00354 -3.01388 D33 3.10701 0.00000 0.00317 -0.01802 -0.01486 3.09215 D34 -0.04923 -0.00032 -0.00159 -0.00191 -0.00350 -0.05273 D35 3.01308 0.00006 -0.00023 0.00566 0.00542 3.01850 D36 -0.13703 0.00004 -0.00060 0.00557 0.00496 -0.13207 D37 0.05168 0.00026 0.00048 0.00511 0.00559 0.05728 D38 -3.09843 0.00024 0.00010 0.00502 0.00513 -3.09329 D39 -3.12737 -0.00017 -0.00289 0.01201 0.00910 -3.11827 D40 0.02886 0.00017 0.00184 -0.00409 -0.00225 0.02661 D41 -0.00213 -0.00020 -0.00281 0.01082 0.00800 0.00587 D42 -3.12908 0.00013 0.00192 -0.00528 -0.00336 -3.13244 D43 3.13691 -0.00009 -0.00060 0.00020 -0.00040 3.13651 D44 -0.00611 0.00006 -0.00080 0.00643 0.00562 -0.00048 D45 0.01180 -0.00006 -0.00068 0.00142 0.00074 0.01253 D46 -3.13122 0.00009 -0.00088 0.00766 0.00676 -3.12446 D47 1.19471 0.00014 -0.00189 0.00187 0.00000 1.19471 D48 -3.03793 -0.00002 -0.00187 -0.00251 -0.00441 -3.04233 D49 -0.90204 -0.00015 -0.00169 -0.00260 -0.00429 -0.90633 D50 -3.00654 0.00020 -0.00203 0.00345 0.00144 -3.00510 D51 -0.95599 0.00003 -0.00201 -0.00093 -0.00297 -0.95896 D52 1.17989 -0.00009 -0.00183 -0.00102 -0.00285 1.17704 D53 -0.89532 0.00008 -0.00177 0.00100 -0.00075 -0.89607 D54 1.15523 -0.00009 -0.00174 -0.00339 -0.00516 1.15007 D55 -2.99208 -0.00021 -0.00156 -0.00348 -0.00504 -2.99711 D56 1.81114 0.00020 -0.00224 -0.02463 -0.02685 1.78429 D57 -0.16993 0.00029 -0.00261 -0.01793 -0.02055 -0.19049 D58 -2.29841 0.00040 -0.00326 -0.01897 -0.02221 -2.32062 D59 -2.30327 -0.00066 0.00008 -0.04117 -0.04105 -2.34433 D60 1.99884 -0.00057 -0.00029 -0.03447 -0.03476 1.96408 D61 -0.12963 -0.00047 -0.00094 -0.03551 -0.03642 -0.16605 D62 -0.25400 -0.00049 -0.00069 -0.03607 -0.03677 -0.29078 D63 -2.23507 -0.00040 -0.00106 -0.02937 -0.03048 -2.26555 D64 1.91963 -0.00029 -0.00171 -0.03041 -0.03214 1.88750 D65 -2.66206 -0.00009 -0.00149 -0.02410 -0.02556 -2.68762 D66 -0.50417 -0.00058 0.00115 -0.03481 -0.03363 -0.53779 D67 1.52124 -0.00115 0.00105 -0.03911 -0.03805 1.48319 D68 1.53327 0.00046 -0.00117 -0.02293 -0.02409 1.50919 D69 -2.59202 -0.00003 0.00147 -0.03363 -0.03216 -2.62417 D70 -0.56661 -0.00060 0.00137 -0.03794 -0.03658 -0.60319 D71 -0.60134 0.00048 -0.00143 -0.02129 -0.02271 -0.62405 D72 1.55656 -0.00001 0.00120 -0.03199 -0.03078 1.52578 D73 -2.70122 -0.00058 0.00111 -0.03629 -0.03520 -2.73642 D74 0.55057 -0.00140 0.00578 0.02104 0.02683 0.57741 D75 -1.60853 -0.00098 0.00236 0.02793 0.03026 -1.57828 D76 2.64151 -0.00062 0.00268 0.03076 0.03345 2.67496 D77 2.55931 -0.00038 0.00423 0.02404 0.02828 2.58759 D78 0.40020 0.00004 0.00080 0.03093 0.03171 0.43191 D79 -1.63294 0.00040 0.00112 0.03376 0.03490 -1.59803 D80 -1.58806 -0.00042 0.00468 0.02773 0.03240 -1.55566 D81 2.53602 -0.00000 0.00125 0.03461 0.03583 2.57185 D82 0.50288 0.00036 0.00157 0.03745 0.03902 0.54190 D83 -3.13986 0.00001 -0.00071 0.00377 0.00306 -3.13680 D84 -0.00894 0.00006 -0.00001 0.00263 0.00261 -0.00633 D85 0.00327 -0.00016 -0.00049 -0.00297 -0.00345 -0.00018 D86 3.13419 -0.00010 0.00020 -0.00411 -0.00390 3.13029 D87 -0.02657 0.00003 0.00063 -0.00229 -0.00165 -0.02822 D88 3.12601 -0.00002 -0.00009 -0.00109 -0.00117 3.12484 D89 3.12409 0.00006 0.00102 -0.00213 -0.00111 3.12298 D90 -0.00651 0.00001 0.00030 -0.00093 -0.00063 -0.00714 Item Value Threshold Converged? Maximum Force 0.003065 0.002500 NO RMS Force 0.000721 0.001667 YES Maximum Displacement 0.156934 0.010000 NO RMS Displacement 0.028421 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605158 0.000000 3 O 1.609035 2.466336 0.000000 4 O 1.629854 2.499767 2.585590 0.000000 5 O 6.957518 5.400507 7.698228 7.457545 0.000000 6 O 5.712283 4.458736 6.826738 6.337972 2.624219 7 O 4.407630 2.897777 5.064344 4.571454 3.229507 8 O 1.473349 2.658706 2.586658 2.605587 7.563322 9 O 6.052296 4.982233 7.174078 5.555568 4.315046 10 O 8.990217 8.106893 9.581898 8.020889 7.575704 11 N 6.439437 5.089270 7.121135 6.150851 3.639582 12 N 7.312647 6.316617 8.141458 6.517780 5.685839 13 C 2.631833 1.446293 3.851860 3.119920 4.523533 14 C 5.796398 4.282156 6.467955 5.879334 2.432950 15 C 3.922233 2.404838 4.826237 4.432138 3.065496 16 C 6.269290 4.772811 7.167063 6.505733 1.432528 17 C 5.160869 3.793002 6.255362 5.523910 2.385064 18 C 6.448332 5.298569 7.353219 5.902503 4.413901 19 C 8.113650 7.106079 8.723977 7.296947 6.384320 20 C 7.232320 5.918580 7.671712 6.883783 4.517257 21 C 8.017758 6.855204 8.439607 7.427651 5.784622 22 H 2.154935 3.310537 3.112070 0.971221 8.236111 23 H 2.168120 2.528928 0.971077 2.774559 7.467346 24 H 7.890241 6.329307 8.622576 8.319751 0.967592 25 H 6.262825 4.901952 7.215211 6.987428 2.029050 26 H 7.575207 6.727839 8.517273 6.641663 6.366659 27 H 2.861288 2.083553 4.218027 3.581709 4.828944 28 H 2.905149 2.084595 4.234897 2.784009 4.962507 29 H 6.385393 4.824222 6.839566 6.598027 2.393807 30 H 4.119544 2.588256 4.783470 4.961175 3.010260 31 H 7.053524 5.633854 8.048637 7.119301 2.095064 32 H 5.182865 4.018441 6.452136 5.283355 3.286627 33 H 7.407193 6.017155 7.676452 7.252873 4.353360 34 H 8.774343 7.634446 9.043736 8.185400 6.555379 6 7 8 9 10 6 O 0.000000 7 O 3.609889 0.000000 8 O 5.867894 5.437810 0.000000 9 O 4.243523 3.095470 6.810238 0.000000 10 O 8.547629 6.036731 10.148753 4.569856 0.000000 11 N 4.808118 2.350756 7.501552 2.307259 4.062353 12 N 6.330169 4.186366 8.336692 2.284918 2.286474 13 C 3.259153 2.409661 3.252198 3.886917 7.619440 14 C 3.657993 1.410723 6.760160 2.803164 5.526060 15 C 2.475879 1.437053 4.627473 3.510874 7.220823 16 C 2.469740 2.396051 6.945228 2.887141 6.455542 17 C 1.403539 2.378577 5.624687 2.999136 7.207491 18 C 4.968165 3.007477 7.405047 1.221522 3.591392 19 C 7.416780 4.873933 9.271430 3.619145 1.218619 20 C 6.056515 3.256696 8.431043 3.548141 3.575390 21 C 7.216395 4.401012 9.257546 4.069801 2.394672 22 H 6.906267 5.449607 2.620245 6.125394 8.601813 23 H 6.921006 4.679949 3.413018 6.928717 8.971401 24 H 3.365730 3.981623 8.512640 4.667836 7.591553 25 H 0.975348 3.789697 6.489957 4.765939 8.820702 26 H 6.705750 4.876226 8.504605 2.472858 2.481383 27 H 2.986697 3.350071 2.948493 4.492257 8.530242 28 H 3.770205 2.596638 3.590301 3.228210 6.896169 29 H 4.233828 2.065825 7.400317 3.840492 5.922256 30 H 2.601980 2.082146 4.745041 4.546993 8.083906 31 H 2.998829 3.235234 7.690034 2.596485 6.107947 32 H 2.022785 2.833834 5.582305 2.360057 6.856002 33 H 6.190397 3.363018 8.631578 4.384919 4.506630 34 H 8.164887 5.240077 10.074554 5.151223 2.703571 11 12 13 14 15 11 N 0.000000 12 N 2.336031 0.000000 13 C 4.419755 5.590835 0.000000 14 C 1.471315 3.695714 3.588994 0.000000 15 C 3.499731 5.174223 1.510669 2.342738 0.000000 16 C 2.574459 4.413756 3.729171 1.551651 2.408866 17 C 3.490510 5.004565 2.538339 2.440844 1.545388 18 C 1.403053 1.378800 4.441102 2.480892 3.877353 19 C 2.846795 1.413638 6.583558 4.310524 6.074291 20 C 1.383644 2.674824 5.504366 2.463770 4.588626 21 C 2.409655 2.385108 6.475265 3.728173 5.740342 22 H 6.952813 7.123146 3.800438 6.724673 5.208370 23 H 6.619097 7.670724 3.942374 6.049368 4.709803 24 H 3.881638 5.830227 5.430697 2.935463 3.980803 25 H 4.921969 6.684535 3.867689 3.649312 2.807901 26 H 3.242575 1.014232 5.930570 4.496156 5.703930 27 H 5.293985 6.417008 1.095285 4.378536 2.139330 28 H 4.140662 4.875205 1.094806 3.664283 2.145132 29 H 2.052041 4.387052 4.351482 1.096586 3.000142 30 H 4.221083 6.119133 2.145433 2.874054 1.099152 31 H 2.667158 4.069012 4.478227 2.219553 3.333276 32 H 3.580747 4.581179 2.614991 2.933316 2.172887 33 H 2.082571 3.756755 5.749377 2.574902 4.689554 34 H 3.390048 3.376152 7.382687 4.587034 6.626711 16 17 18 19 20 16 C 0.000000 17 C 1.546382 0.000000 18 C 3.085688 3.634119 0.000000 19 C 5.278701 6.071838 2.518788 0.000000 20 C 3.734402 4.776547 2.420714 2.428856 0.000000 21 C 4.911485 5.895946 2.848479 1.454144 1.349380 22 H 7.251648 6.178140 6.570672 7.954137 7.725417 23 H 6.928697 6.204602 6.950960 8.124022 7.026756 24 H 1.975249 3.176861 4.665987 6.437738 4.618738 25 H 2.423674 1.913071 5.315852 7.652513 6.053267 26 H 5.026161 5.433226 2.027973 2.071227 3.688922 27 H 4.170508 2.732327 5.230118 7.503592 6.459582 28 H 3.899971 2.827563 3.855816 5.944570 5.253676 29 H 2.150547 3.229593 3.340088 4.714363 2.466561 30 H 2.875967 2.179489 4.822285 6.909175 5.156152 31 H 1.090883 2.204406 2.855231 5.002467 3.834149 32 H 2.164670 1.090940 3.290782 5.806592 4.952156 33 H 3.893474 5.014439 3.362467 3.430718 1.084622 34 H 5.820911 6.865984 3.929955 2.186961 2.125162 21 22 23 24 25 21 C 0.000000 22 H 8.205814 0.000000 23 H 7.755140 3.476131 0.000000 24 H 5.813350 9.098501 8.353145 0.000000 25 H 7.287222 7.623485 7.244765 2.742317 0.000000 26 H 3.305127 7.128469 8.117869 6.520077 7.166319 27 H 7.453209 4.058354 4.528625 5.744015 3.701106 28 H 6.051436 3.397396 4.269546 5.785606 4.482583 29 H 3.815384 7.493937 6.339521 2.753686 3.982281 30 H 6.397018 5.752932 4.689388 3.970057 2.635007 31 H 4.829543 7.805032 7.814541 2.192298 3.043249 32 H 5.896276 5.830133 6.447581 3.937252 2.775758 33 H 2.130442 8.151976 6.984725 4.434997 6.034697 34 H 1.081545 8.978772 8.287808 6.525665 8.168287 26 27 28 29 30 26 H 0.000000 27 H 6.670688 0.000000 28 H 5.087224 1.794676 0.000000 29 H 5.284824 5.133055 4.583469 0.000000 30 H 6.718611 2.518544 3.050708 3.176633 0.000000 31 H 4.579793 4.866723 4.441606 2.842146 3.920402 32 H 4.824636 2.755647 2.502290 3.906861 3.051195 33 H 4.770339 6.701262 5.692753 2.108549 5.034728 34 H 4.218671 8.390194 7.003111 4.476644 7.194863 31 32 33 34 31 H 0.000000 32 H 2.380291 0.000000 33 H 4.180975 5.404583 0.000000 34 H 5.773452 6.933058 2.485948 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.927599 -1.115281 0.049914 2 8 0 -2.697205 -0.204427 0.532622 3 8 0 -4.438133 -1.680336 1.467328 4 8 0 -3.143994 -2.350816 -0.668306 5 8 0 1.198179 3.524280 0.829615 6 8 0 -0.711227 3.493867 -0.970321 7 8 0 0.097705 0.488186 0.858014 8 8 0 -4.990873 -0.515969 -0.775333 9 8 0 1.720631 0.104787 -1.749869 10 8 0 4.850331 -2.979521 -0.494641 11 7 0 2.382286 0.102557 0.460482 12 7 0 3.292660 -1.408148 -1.071193 13 6 0 -1.921959 0.511961 -0.456086 14 6 0 1.370028 1.097477 0.848087 15 6 0 -0.881826 1.347688 0.252294 16 6 0 1.278307 2.377136 -0.024655 17 6 0 -0.097335 2.256646 -0.720636 18 6 0 2.412203 -0.368113 -0.860932 19 6 0 4.128094 -2.064750 -0.138832 20 6 0 3.143195 -0.506446 1.442624 21 6 0 3.995958 -1.524825 1.204877 22 1 0 -3.702523 -2.717940 -1.372959 23 1 0 -3.702191 -1.982092 2.024394 24 1 0 2.066366 3.949024 0.875202 25 1 0 -0.436687 4.076416 -0.237813 26 1 0 3.330136 -1.752390 -2.024482 27 1 0 -2.584278 1.168274 -1.030750 28 1 0 -1.431154 -0.203793 -1.123473 29 1 0 1.649913 1.411685 1.860727 30 1 0 -1.365884 1.959524 1.026555 31 1 0 2.096917 2.467083 -0.740065 32 1 0 0.030207 1.750155 -1.678420 33 1 0 3.009693 -0.093420 2.436603 34 1 0 4.585556 -1.965245 1.997433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3798609 0.1584210 0.1267353 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1982.2710336587 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73045580 A.U. after 11 cycles Convg = 0.9442D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001561763 RMS 0.000341737 Step number 12 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.37D-01 RLast= 2.77D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00231 0.00317 0.00444 0.00637 0.01289 Eigenvalues --- 0.01561 0.02045 0.02393 0.02458 0.02599 Eigenvalues --- 0.02659 0.02670 0.02742 0.02809 0.02852 Eigenvalues --- 0.03218 0.03462 0.04066 0.04326 0.04585 Eigenvalues --- 0.04987 0.05184 0.05245 0.05401 0.05507 Eigenvalues --- 0.05545 0.05828 0.05968 0.06120 0.06807 Eigenvalues --- 0.06907 0.07754 0.08694 0.10437 0.11559 Eigenvalues --- 0.13254 0.13778 0.14144 0.14390 0.14728 Eigenvalues --- 0.15626 0.15994 0.16003 0.16005 0.16029 Eigenvalues --- 0.16214 0.16834 0.17038 0.18477 0.19566 Eigenvalues --- 0.20158 0.21333 0.21983 0.22058 0.22401 Eigenvalues --- 0.23001 0.23277 0.24460 0.25012 0.25321 Eigenvalues --- 0.25505 0.27484 0.27909 0.28006 0.32610 Eigenvalues --- 0.33632 0.33955 0.34235 0.34268 0.34787 Eigenvalues --- 0.34914 0.37664 0.39082 0.41322 0.41476 Eigenvalues --- 0.43765 0.46061 0.48441 0.49020 0.50716 Eigenvalues --- 0.51304 0.51367 0.51513 0.52160 0.56632 Eigenvalues --- 0.60578 0.61095 0.61438 0.67506 0.76697 Eigenvalues --- 0.77237 0.93032 0.93934 0.95828 0.99847 Eigenvalues --- 1.020161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.089 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 0.90084 0.02812 0.09165 -0.23860 0.21799 Cosine: 0.524 > 0.500 Length: 1.919 GDIIS step was calculated using 5 of the last 12 vectors. Iteration 1 RMS(Cart)= 0.06260067 RMS(Int)= 0.00107823 Iteration 2 RMS(Cart)= 0.00203352 RMS(Int)= 0.00005364 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00005361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005361 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03331 0.00082 0.00012 -0.00141 -0.00129 3.03202 R2 3.04064 -0.00033 0.00014 -0.00466 -0.00452 3.03612 R3 3.07998 -0.00156 -0.00055 -0.00685 -0.00740 3.07258 R4 2.78423 0.00063 0.00009 0.00102 0.00110 2.78533 R5 2.73310 -0.00028 -0.00035 -0.00275 -0.00310 2.73000 R6 1.83507 0.00076 0.00049 0.00167 0.00216 1.83723 R7 1.83534 0.00056 0.00058 0.00209 0.00266 1.83801 R8 2.70709 0.00021 -0.00180 0.00032 -0.00148 2.70560 R9 1.82848 0.00003 0.00012 0.00014 0.00026 1.82875 R10 2.65230 0.00088 -0.00023 -0.00004 -0.00027 2.65204 R11 1.84314 -0.00056 -0.00068 -0.00147 -0.00215 1.84099 R12 2.66588 0.00072 0.00030 0.00314 0.00345 2.66933 R13 2.71564 -0.00005 -0.00114 -0.00223 -0.00340 2.71223 R14 2.30834 -0.00089 -0.00050 -0.00201 -0.00252 2.30583 R15 2.30286 -0.00014 -0.00013 -0.00085 -0.00098 2.30188 R16 2.78038 -0.00037 -0.00127 -0.00369 -0.00496 2.77542 R17 2.65139 0.00020 0.00107 0.00108 0.00217 2.65355 R18 2.61471 0.00027 0.00056 0.00263 0.00319 2.61790 R19 2.60555 0.00068 0.00114 0.00389 0.00504 2.61060 R20 2.67139 0.00004 0.00008 -0.00039 -0.00030 2.67109 R21 1.91662 0.00012 0.00048 0.00171 0.00219 1.91881 R22 2.85475 -0.00006 -0.00005 -0.00099 -0.00104 2.85371 R23 2.06979 -0.00002 0.00001 0.00021 0.00021 2.07000 R24 2.06888 0.00005 0.00001 0.00040 0.00041 2.06929 R25 2.93219 0.00035 0.00102 0.00141 0.00247 2.93466 R26 2.07225 -0.00004 0.00047 -0.00030 0.00017 2.07242 R27 2.92036 0.00002 -0.00088 -0.00052 -0.00142 2.91894 R28 2.07710 0.00007 0.00021 0.00090 0.00110 2.07820 R29 2.92224 0.00006 0.00247 -0.00122 0.00127 2.92351 R30 2.06147 0.00043 -0.00006 -0.00045 -0.00050 2.06097 R31 2.06158 -0.00055 0.00111 0.00033 0.00145 2.06302 R32 2.74793 0.00069 0.00097 0.00413 0.00509 2.75303 R33 2.54996 -0.00017 -0.00024 -0.00136 -0.00161 2.54835 R34 2.04964 0.00006 0.00050 0.00141 0.00191 2.05155 R35 2.04382 0.00007 0.00054 0.00177 0.00231 2.04613 A1 1.74932 -0.00007 0.00050 -0.00080 -0.00029 1.74903 A2 1.76619 -0.00006 -0.00160 -0.00093 -0.00253 1.76366 A3 2.08380 0.00000 0.00001 0.00029 0.00029 2.08409 A4 1.84889 0.00021 -0.00017 0.00174 0.00157 1.85046 A5 1.99027 -0.00006 -0.00082 -0.00026 -0.00108 1.98918 A6 1.99161 0.00000 0.00186 0.00002 0.00188 1.99349 A7 2.07873 0.00039 0.00118 0.00587 0.00704 2.08577 A8 1.95412 0.00034 -0.00042 0.00224 0.00181 1.95593 A9 1.90687 0.00046 0.00156 0.00339 0.00495 1.91182 A10 1.90649 -0.00007 -0.00139 -0.00195 -0.00334 1.90315 A11 1.84396 0.00004 0.00329 0.00361 0.00690 1.85086 A12 1.93207 0.00002 -0.00299 -0.00612 -0.00936 1.92271 A13 2.08246 0.00108 -0.00048 0.00221 0.00171 2.08417 A14 2.08172 -0.00080 0.00045 -0.00154 -0.00112 2.08060 A15 2.10499 -0.00027 0.00029 0.00037 0.00067 2.10565 A16 2.24870 0.00001 0.00069 0.00140 0.00210 2.25080 A17 2.00749 -0.00004 -0.00067 -0.00196 -0.00264 2.00486 A18 2.02687 0.00003 -0.00004 0.00054 0.00049 2.02736 A19 1.89920 0.00011 -0.00044 0.00146 0.00102 1.90022 A20 1.90853 -0.00000 0.00010 0.00088 0.00098 1.90951 A21 1.91049 -0.00003 0.00016 0.00070 0.00085 1.91134 A22 1.90803 -0.00017 -0.00010 -0.00260 -0.00269 1.90534 A23 1.91650 0.00005 0.00040 0.00055 0.00095 1.91745 A24 1.92091 0.00004 -0.00012 -0.00096 -0.00108 1.91983 A25 1.90741 0.00031 -0.00105 -0.00091 -0.00198 1.90543 A26 1.88266 -0.00039 0.00097 -0.00081 0.00006 1.88273 A27 1.92564 -0.00002 0.00030 0.00259 0.00292 1.92856 A28 2.03775 0.00074 0.00036 0.00376 0.00427 2.04202 A29 1.83530 -0.00082 0.00158 -0.00407 -0.00247 1.83283 A30 1.87359 0.00016 -0.00217 -0.00045 -0.00268 1.87090 A31 1.91355 -0.00045 -0.00017 -0.00045 -0.00058 1.91298 A32 1.84537 0.00024 -0.00072 -0.00034 -0.00125 1.84412 A33 1.91367 0.00015 0.00116 0.00230 0.00355 1.91722 A34 1.96026 0.00034 0.00135 0.00166 0.00309 1.96335 A35 1.91244 0.00010 0.00037 -0.00081 -0.00050 1.91195 A36 1.91732 -0.00038 -0.00199 -0.00229 -0.00424 1.91308 A37 1.90530 -0.00022 0.00185 0.00385 0.00566 1.91096 A38 1.85566 0.00010 0.00405 -0.00154 0.00243 1.85810 A39 1.94661 -0.00026 0.00108 -0.00644 -0.00543 1.94118 A40 1.81468 0.00032 -0.00183 0.00374 0.00200 1.81668 A41 1.97415 -0.00014 -0.00257 0.00012 -0.00230 1.97185 A42 1.95932 0.00025 -0.00252 0.00096 -0.00142 1.95789 A43 1.99154 -0.00022 -0.00652 -0.00425 -0.01068 1.98086 A44 1.98283 0.00037 0.00260 -0.00082 0.00184 1.98468 A45 1.87990 0.00025 0.00288 0.01253 0.01542 1.89532 A46 1.78653 -0.00012 0.00115 -0.00079 0.00019 1.78672 A47 1.91665 -0.00000 -0.00009 -0.00211 -0.00225 1.91440 A48 1.90425 -0.00031 -0.00016 -0.00574 -0.00577 1.89848 A49 2.14533 0.00062 0.00082 0.00339 0.00412 2.14945 A50 2.14430 -0.00071 0.00021 -0.00185 -0.00173 2.14256 A51 1.99356 0.00009 -0.00089 -0.00159 -0.00253 1.99102 A52 2.10174 0.00026 0.00035 0.00157 0.00192 2.10366 A53 2.21728 -0.00010 0.00002 -0.00033 -0.00031 2.21697 A54 1.96416 -0.00015 -0.00037 -0.00124 -0.00162 1.96254 A55 2.15874 0.00033 0.00003 0.00005 0.00008 2.15882 A56 1.99897 -0.00020 -0.00074 -0.00307 -0.00381 1.99515 A57 2.12544 -0.00013 0.00072 0.00302 0.00374 2.12918 A58 2.09492 -0.00001 0.00021 0.00062 0.00081 2.09573 A59 2.06737 -0.00009 -0.00042 -0.00171 -0.00212 2.06525 A60 2.12084 0.00010 0.00020 0.00111 0.00132 2.12216 D1 3.13722 -0.00012 -0.00753 -0.00528 -0.01281 3.12441 D2 1.24061 -0.00031 -0.00707 -0.00666 -0.01373 1.22688 D3 -0.96055 -0.00026 -0.00818 -0.00610 -0.01428 -0.97483 D4 -0.78826 0.00003 -0.01164 0.00096 -0.01068 -0.79894 D5 1.04212 -0.00000 -0.01323 0.00015 -0.01308 1.02905 D6 -3.03616 0.00012 -0.01152 0.00133 -0.01019 -3.04635 D7 -2.63431 -0.00000 -0.02655 -0.00053 -0.02709 -2.66140 D8 1.83081 0.00004 -0.02650 0.00017 -0.02633 1.80448 D9 -0.37328 -0.00004 -0.02659 -0.00084 -0.02742 -0.40071 D10 3.08737 -0.00007 0.00474 -0.00001 0.00472 3.09209 D11 1.00431 0.00007 0.00506 0.00175 0.00681 1.01112 D12 -1.10130 0.00004 0.00504 0.00196 0.00700 -1.09430 D13 1.76754 -0.00010 -0.01991 0.02064 0.00082 1.76835 D14 -2.56783 0.00022 -0.01892 0.02594 0.00692 -2.56091 D15 -0.42673 0.00043 -0.01876 0.02224 0.00350 -0.42323 D16 1.46957 -0.00007 0.11018 -0.01751 0.09256 1.56213 D17 -0.56968 -0.00003 0.11145 -0.01284 0.09860 -0.47108 D18 -2.68095 -0.00004 0.10754 -0.01386 0.09380 -2.58716 D19 -2.39087 -0.00091 -0.02049 -0.05290 -0.07325 -2.46411 D20 -0.15905 -0.00004 -0.02006 -0.04935 -0.06918 -0.22823 D21 1.88251 -0.00009 -0.02193 -0.04893 -0.07076 1.81175 D22 2.56339 0.00031 0.01529 0.03788 0.05316 2.61655 D23 0.44650 0.00001 0.01419 0.03633 0.05052 0.49702 D24 -1.61950 0.00025 0.01636 0.03804 0.05440 -1.56510 D25 1.22268 0.00025 -0.00547 0.00236 -0.00315 1.21953 D26 -0.91912 -0.00002 -0.00621 0.00142 -0.00475 -0.92387 D27 -2.99344 -0.00006 -0.00481 0.00273 -0.00206 -2.99550 D28 -1.74090 0.00019 -0.00708 -0.00424 -0.01137 -1.75227 D29 2.40049 -0.00009 -0.00782 -0.00519 -0.01298 2.38751 D30 0.32617 -0.00013 -0.00643 -0.00387 -0.01029 0.31588 D31 0.13100 0.00057 -0.00349 -0.00143 -0.00495 0.12605 D32 -3.01388 -0.00037 -0.00233 -0.01715 -0.01952 -3.03339 D33 3.09215 0.00058 -0.00186 0.00507 0.00321 3.09536 D34 -0.05273 -0.00035 -0.00071 -0.01065 -0.01136 -0.06408 D35 3.01850 0.00031 0.00241 0.01269 0.01505 3.03356 D36 -0.13207 0.00028 0.00254 0.01257 0.01508 -0.11699 D37 0.05728 0.00011 0.00081 0.00580 0.00662 0.06390 D38 -3.09329 0.00008 0.00094 0.00569 0.00664 -3.08665 D39 -3.11827 -0.00051 0.00156 -0.00688 -0.00533 -3.12360 D40 0.02661 0.00042 0.00033 0.00883 0.00915 0.03576 D41 0.00587 -0.00057 0.00030 -0.00865 -0.00836 -0.00249 D42 -3.13244 0.00036 -0.00093 0.00706 0.00613 -3.12631 D43 3.13651 -0.00008 -0.00006 -0.00173 -0.00178 3.13472 D44 -0.00048 -0.00019 0.00002 -0.00135 -0.00133 -0.00181 D45 0.01253 -0.00002 0.00123 0.00008 0.00130 0.01384 D46 -3.12446 -0.00012 0.00131 0.00045 0.00175 -3.12270 D47 1.19471 -0.00003 0.00188 0.00887 0.01084 1.20555 D48 -3.04233 0.00018 0.00170 0.00918 0.01081 -3.03153 D49 -0.90633 0.00000 0.00033 0.00682 0.00714 -0.89920 D50 -3.00510 -0.00007 0.00168 0.00928 0.01104 -2.99406 D51 -0.95896 0.00015 0.00150 0.00959 0.01101 -0.94795 D52 1.17704 -0.00003 0.00013 0.00722 0.00734 1.18438 D53 -0.89607 -0.00010 0.00172 0.00680 0.00861 -0.88746 D54 1.15007 0.00012 0.00154 0.00711 0.00858 1.15865 D55 -2.99711 -0.00006 0.00017 0.00475 0.00491 -2.99221 D56 1.78429 0.00029 0.02220 0.04382 0.06602 1.85032 D57 -0.19049 0.00011 0.01770 0.04215 0.05987 -0.13061 D58 -2.32062 -0.00033 0.02311 0.03844 0.06158 -2.25904 D59 -2.34433 0.00091 0.02182 0.04466 0.06651 -2.27782 D60 1.96408 0.00073 0.01732 0.04298 0.06036 2.02444 D61 -0.16605 0.00029 0.02273 0.03928 0.06207 -0.10398 D62 -0.29078 0.00043 0.02256 0.04144 0.06400 -0.22677 D63 -2.26555 0.00025 0.01806 0.03977 0.05785 -2.20770 D64 1.88750 -0.00018 0.02346 0.03606 0.05956 1.94706 D65 -2.68762 -0.00016 -0.00335 -0.00411 -0.00748 -2.69510 D66 -0.53779 0.00010 -0.00289 -0.00800 -0.01096 -0.54875 D67 1.48319 -0.00032 -0.00252 -0.01584 -0.01838 1.46481 D68 1.50919 0.00005 -0.00343 -0.00428 -0.00771 1.50148 D69 -2.62417 0.00030 -0.00297 -0.00817 -0.01119 -2.63536 D70 -0.60319 -0.00012 -0.00260 -0.01601 -0.01861 -0.62180 D71 -0.62405 -0.00004 -0.00338 -0.00275 -0.00616 -0.63021 D72 1.52578 0.00021 -0.00292 -0.00665 -0.00964 1.51614 D73 -2.73642 -0.00021 -0.00255 -0.01449 -0.01707 -2.75349 D74 0.57741 -0.00021 -0.01761 -0.03190 -0.04952 0.52789 D75 -1.57828 -0.00007 -0.01183 -0.02573 -0.03760 -1.61588 D76 2.67496 0.00013 -0.01224 -0.02055 -0.03276 2.64220 D77 2.58759 -0.00027 -0.01462 -0.02657 -0.04126 2.54633 D78 0.43191 -0.00013 -0.00884 -0.02040 -0.02934 0.40257 D79 -1.59803 0.00006 -0.00925 -0.01522 -0.02450 -1.62254 D80 -1.55566 -0.00010 -0.02005 -0.02348 -0.04356 -1.59922 D81 2.57185 0.00004 -0.01427 -0.01731 -0.03165 2.54020 D82 0.54190 0.00023 -0.01468 -0.01213 -0.02680 0.51510 D83 -3.13680 -0.00023 0.00005 -0.00417 -0.00412 -3.14092 D84 -0.00633 -0.00009 -0.00040 -0.00169 -0.00210 -0.00843 D85 -0.00018 -0.00011 -0.00004 -0.00457 -0.00460 -0.00478 D86 3.13029 0.00002 -0.00048 -0.00209 -0.00258 3.12771 D87 -0.02822 0.00014 -0.00037 0.00248 0.00210 -0.02612 D88 3.12484 0.00001 0.00009 -0.00006 0.00003 3.12487 D89 3.12298 0.00017 -0.00051 0.00263 0.00212 3.12510 D90 -0.00714 0.00004 -0.00004 0.00010 0.00005 -0.00709 Item Value Threshold Converged? Maximum Force 0.001562 0.002500 YES RMS Force 0.000342 0.001667 YES Maximum Displacement 0.247537 0.010000 NO RMS Displacement 0.061939 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604476 0.000000 3 O 1.606645 2.463677 0.000000 4 O 1.625939 2.493607 2.582080 0.000000 5 O 6.984926 5.428621 7.723536 7.479298 0.000000 6 O 5.698990 4.439639 6.806739 6.319028 2.612313 7 O 4.409530 2.902280 5.059168 4.563641 3.271447 8 O 1.473933 2.658832 2.584190 2.604293 7.590631 9 O 6.168805 5.078772 7.252475 5.658474 4.324178 10 O 9.160140 8.226941 9.696694 8.242578 7.532810 11 N 6.493367 5.127504 7.139544 6.225273 3.620052 12 N 7.460942 6.427684 8.239200 6.694105 5.659712 13 C 2.635253 1.444652 3.849766 3.111068 4.545397 14 C 5.805001 4.285122 6.457651 5.896791 2.438287 15 C 3.923556 2.403941 4.820865 4.423114 3.092514 16 C 6.275632 4.775592 7.162832 6.508335 1.431744 17 C 5.164945 3.792084 6.251696 5.519537 2.387166 18 C 6.552744 5.379738 7.415424 6.017535 4.401516 19 C 8.255959 7.208297 8.814255 7.484414 6.346241 20 C 7.283712 5.950269 7.681680 6.975214 4.483443 21 C 8.108821 6.916214 8.482186 7.568436 5.741947 22 H 2.155808 3.313962 3.100809 0.972631 8.272978 23 H 2.167985 2.532140 0.972218 2.767986 7.499491 24 H 7.914268 6.354259 8.645905 8.335907 0.967732 25 H 6.306579 4.942484 7.259719 7.013710 2.000070 26 H 7.753537 6.860852 8.642642 6.843735 6.343778 27 H 2.870436 2.082913 4.224816 3.575871 4.836252 28 H 2.907964 2.083943 4.230146 2.774285 4.987616 29 H 6.359922 4.793936 6.795035 6.596147 2.389344 30 H 4.118311 2.584664 4.776547 4.950773 3.035582 31 H 7.049751 5.626052 8.033357 7.107116 2.090399 32 H 5.195283 4.022819 6.455286 5.284360 3.279397 33 H 7.413599 6.009325 7.644876 7.305252 4.316611 34 H 8.859049 7.688272 9.078269 8.328790 6.509316 6 7 8 9 10 6 O 0.000000 7 O 3.603160 0.000000 8 O 5.863759 5.446034 0.000000 9 O 4.355546 3.094815 6.963614 0.000000 10 O 8.615110 6.049998 10.350016 4.570639 0.000000 11 N 4.833054 2.348411 7.570241 2.309707 4.064433 12 N 6.410876 4.193522 8.517247 2.285081 2.287141 13 C 3.247556 2.407262 3.264546 4.005808 7.751056 14 C 3.649961 1.412548 6.775313 2.808392 5.527259 15 C 2.466544 1.435252 4.637168 3.584063 7.275560 16 C 2.471682 2.398625 6.959625 2.904419 6.455440 17 C 1.403397 2.375438 5.638611 3.093337 7.274807 18 C 5.041823 3.004878 7.537573 1.220191 3.595032 19 C 7.475297 4.885066 9.439722 3.619954 1.218101 20 C 6.062283 3.260308 8.492224 3.551322 3.576599 21 C 7.239089 4.407927 9.363543 4.071435 2.396501 22 H 6.911262 5.453791 2.628780 6.260447 8.863287 23 H 6.904003 4.675466 3.413250 6.980552 9.054120 24 H 3.361453 4.016031 8.537510 4.639858 7.506257 25 H 0.974210 3.818393 6.540382 4.829351 8.827924 26 H 6.808159 4.883981 8.724824 2.470995 2.483796 27 H 2.967584 3.345881 2.968809 4.629838 8.673897 28 H 3.768019 2.591835 3.603838 3.362625 7.076084 29 H 4.189248 2.069524 7.373205 3.845299 5.916744 30 H 2.586935 2.083558 4.750907 4.607787 8.098934 31 H 3.018448 3.217013 7.699300 2.568881 6.093071 32 H 2.034300 2.820483 5.609187 2.485824 6.968688 33 H 6.161029 3.361074 8.639642 4.387039 4.510571 34 H 8.176879 5.249606 10.170998 5.154072 2.704209 11 12 13 14 15 11 N 0.000000 12 N 2.337312 0.000000 13 C 4.473179 5.718167 0.000000 14 C 1.468689 3.696918 3.598016 0.000000 15 C 3.516017 5.234290 1.510117 2.335143 0.000000 16 C 2.576741 4.418288 3.733524 1.552957 2.408986 17 C 3.525030 5.079115 2.539882 2.444314 1.544636 18 C 1.404199 1.381468 4.541412 2.480831 3.927505 19 C 2.849325 1.413478 6.699424 4.311895 6.121761 20 C 1.385333 2.675977 5.551782 2.462119 4.593427 21 C 2.410450 2.385942 6.551365 3.726313 5.760413 22 H 7.049296 7.335106 3.811318 6.758790 5.216880 23 H 6.625492 7.738506 3.940910 6.038264 4.705948 24 H 3.844969 5.763412 5.447383 2.939179 4.002468 25 H 4.916721 6.709879 3.903015 3.638317 2.845596 26 H 3.244222 1.015391 6.078921 4.498156 5.777431 27 H 5.345769 6.556879 1.095398 4.380568 2.136962 28 H 4.226776 5.043345 1.095023 3.692796 2.145497 29 H 2.047979 4.383840 4.329360 1.096676 2.963282 30 H 4.203747 6.148489 2.145025 2.842914 1.099735 31 H 2.665606 4.049388 4.472403 2.218897 3.324427 32 H 3.641743 4.695996 2.621537 2.946240 2.171151 33 H 2.082358 3.758675 5.758078 2.569176 4.665479 34 H 3.392659 3.377396 7.451843 4.586884 6.640354 16 17 18 19 20 16 C 0.000000 17 C 1.547055 0.000000 18 C 3.093406 3.702961 0.000000 19 C 5.279692 6.133386 2.522310 0.000000 20 C 3.733219 4.800505 2.423637 2.431060 0.000000 21 C 4.908775 5.933384 2.851398 1.456839 1.348528 22 H 7.273789 6.195854 6.715374 8.175204 7.837261 23 H 6.925281 6.201603 6.989766 8.187299 7.026249 24 H 1.972441 3.175767 4.620854 6.362319 4.571957 25 H 2.405374 1.916883 5.344320 7.657073 6.027565 26 H 5.031864 5.519453 2.029613 2.072302 3.691227 27 H 4.167655 2.727532 5.339641 7.627165 6.502086 28 H 3.912613 2.834754 3.987236 6.107334 5.344302 29 H 2.149725 3.209096 3.338746 4.709868 2.459360 30 H 2.868201 2.176148 4.847024 6.917118 5.115595 31 H 1.090616 2.203792 2.837236 4.991002 3.841397 32 H 2.161564 1.091706 3.392209 5.910718 5.010084 33 H 3.887071 5.012324 3.364189 3.435265 1.085632 34 H 5.818346 6.897755 3.934081 2.189039 2.126198 21 22 23 24 25 21 C 0.000000 22 H 8.372024 0.000000 23 H 7.780359 3.459037 0.000000 24 H 5.746717 9.129532 8.382924 0.000000 25 H 7.266943 7.669263 7.291959 2.710582 0.000000 26 H 3.307734 7.373624 8.206544 6.450554 7.206927 27 H 7.528623 4.075310 4.535804 5.747485 3.730083 28 H 6.176011 3.409444 4.262507 5.803346 4.511106 29 H 3.807029 7.505459 6.301513 2.769943 3.937774 30 H 6.370356 5.758083 4.686143 3.994432 2.686570 31 H 4.829412 7.814591 7.796933 2.182608 3.023108 32 H 5.974247 5.856630 6.447564 3.921618 2.770930 33 H 2.132704 8.220240 6.950927 4.401829 5.984607 34 H 1.082768 9.146535 8.306937 6.459286 8.138227 26 27 28 29 30 26 H 0.000000 27 H 6.839839 0.000000 28 H 5.273292 1.794269 0.000000 29 H 5.282885 5.097758 4.591175 0.000000 30 H 6.767249 2.518674 3.050983 3.100651 0.000000 31 H 4.553038 4.858567 4.439763 2.860467 3.911209 32 H 4.951621 2.759917 2.512666 3.903882 3.050639 33 H 4.773354 6.699472 5.746385 2.096792 4.959048 34 H 4.221532 8.456726 7.123854 4.469596 7.156877 31 32 33 34 31 H 0.000000 32 H 2.368155 0.000000 33 H 4.195472 5.435026 0.000000 34 H 5.778984 7.007153 2.490932 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.976682 -1.115248 0.049474 2 8 0 -2.726275 -0.228333 0.522981 3 8 0 -4.437913 -1.732870 1.459125 4 8 0 -3.223027 -2.318630 -0.742709 5 8 0 1.213070 3.494250 0.829352 6 8 0 -0.766362 3.501792 -0.875339 7 8 0 0.089836 0.421964 0.787292 8 8 0 -5.067485 -0.480325 -0.711775 9 8 0 1.790176 0.092847 -1.777548 10 8 0 4.995042 -2.890287 -0.465873 11 7 0 2.390737 0.091894 0.452716 12 7 0 3.395587 -1.370594 -1.068610 13 6 0 -1.968433 0.513948 -0.457689 14 6 0 1.349694 1.059804 0.822075 15 6 0 -0.900674 1.311994 0.251864 16 6 0 1.253294 2.352324 -0.033364 17 6 0 -0.138781 2.258600 -0.701737 18 6 0 2.467513 -0.366285 -0.872408 19 6 0 4.229091 -2.007952 -0.121526 20 6 0 3.144787 -0.503721 1.450613 21 6 0 4.037574 -1.489182 1.226278 22 1 0 -3.813321 -2.676921 -1.427684 23 1 0 -3.685021 -2.068012 1.974919 24 1 0 2.089385 3.904230 0.851543 25 1 0 -0.411824 4.082163 -0.177801 26 1 0 3.470979 -1.701354 -2.025653 27 1 0 -2.635878 1.200002 -0.990364 28 1 0 -1.504711 -0.181827 -1.164750 29 1 0 1.596910 1.366163 1.845660 30 1 0 -1.356713 1.895640 1.064762 31 1 0 2.056678 2.439024 -0.765825 32 1 0 -0.028105 1.785032 -1.679134 33 1 0 2.966285 -0.104547 2.444290 34 1 0 4.620418 -1.920405 2.030470 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3872407 0.1540442 0.1244665 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1976.8652084894 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73050806 A.U. after 12 cycles Convg = 0.6441D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002975496 RMS 0.000554834 Step number 13 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 4.11D-01 RLast= 3.25D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00230 0.00320 0.00340 0.00621 0.01290 Eigenvalues --- 0.01574 0.02042 0.02450 0.02461 0.02603 Eigenvalues --- 0.02661 0.02672 0.02748 0.02809 0.02851 Eigenvalues --- 0.03219 0.03598 0.03938 0.04306 0.04581 Eigenvalues --- 0.04975 0.05205 0.05257 0.05399 0.05511 Eigenvalues --- 0.05742 0.05856 0.05887 0.06069 0.06746 Eigenvalues --- 0.07059 0.07754 0.08631 0.10815 0.11564 Eigenvalues --- 0.13515 0.13789 0.14154 0.14376 0.14731 Eigenvalues --- 0.15709 0.15990 0.16001 0.16005 0.16028 Eigenvalues --- 0.16163 0.16966 0.17414 0.18689 0.19595 Eigenvalues --- 0.20130 0.21314 0.22002 0.22119 0.22404 Eigenvalues --- 0.23007 0.23958 0.24492 0.25024 0.25319 Eigenvalues --- 0.25627 0.27590 0.27932 0.28779 0.33629 Eigenvalues --- 0.33919 0.34142 0.34236 0.34270 0.34855 Eigenvalues --- 0.37166 0.37542 0.39094 0.41282 0.41634 Eigenvalues --- 0.45050 0.46514 0.48452 0.50056 0.50454 Eigenvalues --- 0.51344 0.51467 0.51748 0.54914 0.58748 Eigenvalues --- 0.60341 0.61115 0.62675 0.68848 0.77180 Eigenvalues --- 0.79501 0.92690 0.93990 0.95978 0.99903 Eigenvalues --- 1.019811000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.711 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.60384 0.39616 Cosine: 0.711 > 0.500 Length: 1.404 GDIIS step was calculated using 2 of the last 13 vectors. Iteration 1 RMS(Cart)= 0.02107460 RMS(Int)= 0.00049003 Iteration 2 RMS(Cart)= 0.00050627 RMS(Int)= 0.00003681 Iteration 3 RMS(Cart)= 0.00000100 RMS(Int)= 0.00003680 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03202 0.00121 0.00051 0.00019 0.00070 3.03272 R2 3.03612 0.00135 0.00179 -0.00249 -0.00070 3.03541 R3 3.07258 0.00072 0.00293 -0.00441 -0.00148 3.07110 R4 2.78533 -0.00014 -0.00044 0.00090 0.00046 2.78579 R5 2.73000 0.00008 0.00123 -0.00174 -0.00051 2.72949 R6 1.83723 -0.00040 -0.00085 0.00143 0.00057 1.83780 R7 1.83801 -0.00085 -0.00105 0.00149 0.00043 1.83844 R8 2.70560 0.00109 0.00059 0.00234 0.00293 2.70854 R9 1.82875 -0.00007 -0.00010 -0.00031 -0.00041 1.82833 R10 2.65204 0.00001 0.00011 -0.00126 -0.00115 2.65088 R11 1.84099 0.00052 0.00085 -0.00028 0.00057 1.84156 R12 2.66933 -0.00037 -0.00137 0.00288 0.00159 2.67091 R13 2.71223 -0.00013 0.00135 -0.00147 -0.00014 2.71209 R14 2.30583 0.00071 0.00100 -0.00117 -0.00018 2.30565 R15 2.30188 0.00031 0.00039 -0.00057 -0.00018 2.30170 R16 2.77542 -0.00174 0.00197 -0.00385 -0.00189 2.77353 R17 2.65355 -0.00141 -0.00086 0.00038 -0.00048 2.65307 R18 2.61790 -0.00071 -0.00126 0.00175 0.00049 2.61839 R19 2.61060 -0.00073 -0.00200 0.00288 0.00089 2.61148 R20 2.67109 -0.00009 0.00012 0.00004 0.00016 2.67124 R21 1.91881 -0.00087 -0.00087 0.00105 0.00019 1.91900 R22 2.85371 0.00020 0.00041 -0.00053 -0.00011 2.85359 R23 2.07000 -0.00001 -0.00008 0.00010 0.00002 2.07002 R24 2.06929 0.00000 -0.00016 0.00035 0.00019 2.06948 R25 2.93466 -0.00035 -0.00098 0.00066 -0.00026 2.93441 R26 2.07242 0.00018 -0.00007 0.00009 0.00003 2.07245 R27 2.91894 0.00064 0.00056 0.00042 0.00091 2.91985 R28 2.07820 -0.00016 -0.00044 0.00068 0.00025 2.07844 R29 2.92351 0.00067 -0.00050 0.00121 0.00068 2.92419 R30 2.06097 0.00046 0.00020 -0.00019 0.00001 2.06097 R31 2.06302 0.00018 -0.00057 -0.00012 -0.00069 2.06233 R32 2.75303 -0.00032 -0.00202 0.00333 0.00131 2.75434 R33 2.54835 0.00019 0.00064 -0.00093 -0.00029 2.54805 R34 2.05155 -0.00068 -0.00076 0.00092 0.00017 2.05171 R35 2.04613 -0.00076 -0.00092 0.00111 0.00019 2.04633 A1 1.74903 0.00010 0.00012 -0.00138 -0.00127 1.74776 A2 1.76366 -0.00001 0.00100 -0.00078 0.00022 1.76388 A3 2.08409 -0.00001 -0.00012 0.00071 0.00059 2.08468 A4 1.85046 0.00024 -0.00062 0.00178 0.00116 1.85162 A5 1.98918 -0.00019 0.00043 -0.00035 0.00008 1.98927 A6 1.99349 -0.00007 -0.00075 0.00002 -0.00072 1.99277 A7 2.08577 -0.00045 -0.00279 0.00320 0.00041 2.08618 A8 1.95593 0.00025 -0.00072 0.00201 0.00129 1.95722 A9 1.91182 0.00022 -0.00196 0.00229 0.00033 1.91215 A10 1.90315 0.00053 0.00132 0.00114 0.00246 1.90562 A11 1.85086 -0.00184 -0.00273 -0.00489 -0.00762 1.84324 A12 1.92271 -0.00024 0.00371 -0.00706 -0.00307 1.91965 A13 2.08417 -0.00298 -0.00068 -0.00126 -0.00194 2.08223 A14 2.08060 0.00233 0.00044 0.00104 0.00148 2.08209 A15 2.10565 0.00065 -0.00026 0.00084 0.00058 2.10623 A16 2.25080 -0.00055 -0.00083 0.00069 -0.00014 2.25066 A17 2.00486 0.00031 0.00104 -0.00123 -0.00019 2.00467 A18 2.02736 0.00024 -0.00019 0.00051 0.00031 2.02767 A19 1.90022 0.00001 -0.00040 0.00093 0.00053 1.90074 A20 1.90951 -0.00006 -0.00039 0.00021 -0.00018 1.90933 A21 1.91134 -0.00004 -0.00034 0.00012 -0.00021 1.91112 A22 1.90534 0.00006 0.00107 -0.00163 -0.00057 1.90477 A23 1.91745 -0.00002 -0.00038 0.00082 0.00045 1.91789 A24 1.91983 0.00003 0.00043 -0.00044 -0.00001 1.91982 A25 1.90543 0.00013 0.00079 -0.00042 0.00028 1.90571 A26 1.88273 0.00082 -0.00002 -0.00033 -0.00014 1.88259 A27 1.92856 -0.00030 -0.00116 0.00075 -0.00046 1.92810 A28 2.04202 -0.00196 -0.00169 0.00061 -0.00118 2.04084 A29 1.83283 0.00101 0.00098 0.00027 0.00129 1.83412 A30 1.87090 0.00031 0.00106 -0.00080 0.00023 1.87114 A31 1.91298 -0.00039 0.00023 -0.00053 -0.00032 1.91266 A32 1.84412 -0.00020 0.00049 -0.00481 -0.00428 1.83985 A33 1.91722 0.00044 -0.00141 0.00412 0.00270 1.91992 A34 1.96335 0.00038 -0.00122 0.00243 0.00116 1.96451 A35 1.91195 -0.00003 0.00020 0.00057 0.00077 1.91272 A36 1.91308 -0.00019 0.00168 -0.00180 -0.00011 1.91297 A37 1.91096 -0.00013 -0.00224 -0.00168 -0.00395 1.90702 A38 1.85810 0.00102 -0.00096 0.00520 0.00420 1.86229 A39 1.94118 -0.00031 0.00215 -0.00202 0.00015 1.94133 A40 1.81668 -0.00064 -0.00079 -0.00243 -0.00307 1.81361 A41 1.97185 -0.00004 0.00091 -0.00063 0.00024 1.97209 A42 1.95789 0.00014 0.00056 0.00186 0.00237 1.96026 A43 1.98086 0.00038 0.00423 0.00498 0.00918 1.99005 A44 1.98468 0.00005 -0.00073 0.00307 0.00234 1.98701 A45 1.89532 -0.00047 -0.00611 0.00031 -0.00579 1.88953 A46 1.78672 0.00007 -0.00007 -0.00333 -0.00337 1.78334 A47 1.91440 -0.00001 0.00089 -0.00267 -0.00179 1.91262 A48 1.89848 0.00001 0.00229 -0.00294 -0.00067 1.89781 A49 2.14945 -0.00135 -0.00163 0.00119 -0.00043 2.14902 A50 2.14256 0.00107 0.00069 -0.00015 0.00055 2.14311 A51 1.99102 0.00027 0.00100 -0.00112 -0.00011 1.99091 A52 2.10366 -0.00002 -0.00076 0.00134 0.00058 2.10424 A53 2.21697 -0.00034 0.00012 -0.00056 -0.00044 2.21652 A54 1.96254 0.00036 0.00064 -0.00077 -0.00012 1.96242 A55 2.15882 -0.00049 -0.00003 -0.00030 -0.00033 2.15849 A56 1.99515 0.00066 0.00151 -0.00157 -0.00006 1.99510 A57 2.12918 -0.00017 -0.00148 0.00188 0.00040 2.12957 A58 2.09573 -0.00024 -0.00032 0.00044 0.00012 2.09586 A59 2.06525 0.00017 0.00084 -0.00134 -0.00050 2.06475 A60 2.12216 0.00006 -0.00052 0.00090 0.00037 2.12254 D1 3.12441 -0.00004 0.00508 -0.00477 0.00031 3.12472 D2 1.22688 -0.00032 0.00544 -0.00607 -0.00063 1.22624 D3 -0.97483 -0.00021 0.00566 -0.00591 -0.00025 -0.97508 D4 -0.79894 0.00003 0.00423 0.00449 0.00872 -0.79023 D5 1.02905 0.00012 0.00518 0.00364 0.00882 1.03787 D6 -3.04635 0.00008 0.00404 0.00480 0.00884 -3.03751 D7 -2.66140 0.00017 0.01073 0.00614 0.01687 -2.64452 D8 1.80448 0.00000 0.01043 0.00741 0.01784 1.82232 D9 -0.40071 0.00011 0.01086 0.00647 0.01733 -0.38337 D10 3.09209 0.00003 -0.00187 -0.00117 -0.00304 3.08905 D11 1.01112 -0.00003 -0.00270 0.00014 -0.00256 1.00856 D12 -1.09430 -0.00001 -0.00277 0.00047 -0.00230 -1.09660 D13 1.76835 0.00015 -0.00032 0.03307 0.03268 1.80104 D14 -2.56091 -0.00014 -0.00274 0.03208 0.02941 -2.53150 D15 -0.42323 0.00051 -0.00139 0.03653 0.03514 -0.38808 D16 1.56213 -0.00028 -0.03667 -0.04457 -0.08122 1.48091 D17 -0.47108 -0.00067 -0.03906 -0.04593 -0.08503 -0.55611 D18 -2.58716 -0.00038 -0.03716 -0.04443 -0.08157 -2.66873 D19 -2.46411 0.00155 0.02902 -0.03273 -0.00374 -2.46785 D20 -0.22823 -0.00026 0.02741 -0.03249 -0.00514 -0.23336 D21 1.81175 0.00042 0.02803 -0.03323 -0.00519 1.80656 D22 2.61655 0.00038 -0.02106 0.03651 0.01547 2.63202 D23 0.49702 0.00026 -0.02001 0.03674 0.01677 0.51379 D24 -1.56510 0.00037 -0.02155 0.03945 0.01792 -1.54718 D25 1.21953 0.00015 0.00125 0.00320 0.00452 1.22405 D26 -0.92387 0.00040 0.00188 0.00354 0.00535 -0.91852 D27 -2.99550 0.00042 0.00082 0.00401 0.00481 -2.99069 D28 -1.75227 0.00006 0.00451 -0.00094 0.00365 -1.74862 D29 2.38751 0.00031 0.00514 -0.00059 0.00448 2.39199 D30 0.31588 0.00033 0.00408 -0.00013 0.00394 0.31982 D31 0.12605 0.00012 0.00196 -0.00356 -0.00161 0.12444 D32 -3.03339 -0.00026 0.00773 -0.00887 -0.00114 -3.03454 D33 3.09536 0.00037 -0.00127 0.00065 -0.00064 3.09472 D34 -0.06408 -0.00001 0.00450 -0.00467 -0.00017 -0.06425 D35 3.03356 -0.00032 -0.00596 0.00645 0.00048 3.03404 D36 -0.11699 -0.00020 -0.00597 0.00783 0.00185 -0.11514 D37 0.06390 -0.00005 -0.00262 0.00248 -0.00015 0.06374 D38 -3.08665 0.00007 -0.00263 0.00385 0.00121 -3.08544 D39 -3.12360 -0.00034 0.00211 -0.00090 0.00120 -3.12239 D40 0.03576 0.00007 -0.00363 0.00437 0.00075 0.03651 D41 -0.00249 -0.00033 0.00331 -0.00312 0.00018 -0.00231 D42 -3.12631 0.00008 -0.00243 0.00215 -0.00027 -3.12658 D43 3.13472 0.00005 0.00071 0.00105 0.00176 3.13648 D44 -0.00181 -0.00012 0.00053 -0.00145 -0.00092 -0.00274 D45 0.01384 0.00003 -0.00052 0.00331 0.00280 0.01663 D46 -3.12270 -0.00013 -0.00069 0.00081 0.00011 -3.12259 D47 1.20555 0.00015 -0.00429 0.00715 0.00284 1.20839 D48 -3.03153 -0.00011 -0.00428 0.00230 -0.00197 -3.03350 D49 -0.89920 -0.00012 -0.00283 0.00205 -0.00077 -0.89997 D50 -2.99406 0.00013 -0.00437 0.00699 0.00260 -2.99146 D51 -0.94795 -0.00013 -0.00436 0.00214 -0.00221 -0.95016 D52 1.18438 -0.00014 -0.00291 0.00190 -0.00101 1.18337 D53 -0.88746 0.00020 -0.00341 0.00594 0.00251 -0.88495 D54 1.15865 -0.00006 -0.00340 0.00109 -0.00230 1.15635 D55 -2.99221 -0.00007 -0.00194 0.00084 -0.00110 -2.99331 D56 1.85032 0.00085 -0.02616 0.01906 -0.00707 1.84324 D57 -0.13061 0.00006 -0.02372 0.01504 -0.00868 -0.13929 D58 -2.25904 0.00032 -0.02440 0.01471 -0.00969 -2.26873 D59 -2.27782 0.00028 -0.02635 0.01866 -0.00767 -2.28549 D60 2.02444 -0.00052 -0.02391 0.01464 -0.00928 2.01516 D61 -0.10398 -0.00025 -0.02459 0.01431 -0.01029 -0.11427 D62 -0.22677 0.00060 -0.02536 0.01879 -0.00658 -0.23335 D63 -2.20770 -0.00020 -0.02292 0.01477 -0.00819 -2.21589 D64 1.94706 0.00007 -0.02360 0.01443 -0.00920 1.93786 D65 -2.69510 -0.00062 0.00296 -0.03023 -0.02727 -2.72237 D66 -0.54875 -0.00031 0.00434 -0.02598 -0.02164 -0.57040 D67 1.46481 -0.00027 0.00728 -0.03210 -0.02481 1.43999 D68 1.50148 -0.00023 0.00305 -0.02787 -0.02482 1.47666 D69 -2.63536 0.00007 0.00443 -0.02363 -0.01919 -2.65455 D70 -0.62180 0.00011 0.00737 -0.02974 -0.02236 -0.64416 D71 -0.63021 -0.00032 0.00244 -0.02897 -0.02652 -0.65673 D72 1.51614 -0.00001 0.00382 -0.02472 -0.02089 1.49525 D73 -2.75349 0.00003 0.00676 -0.03084 -0.02406 -2.77755 D74 0.52789 0.00062 0.01962 0.01249 0.03211 0.56000 D75 -1.61588 0.00008 0.01490 0.00696 0.02186 -1.59402 D76 2.64220 0.00006 0.01298 0.01281 0.02578 2.66799 D77 2.54633 0.00062 0.01634 0.01170 0.02805 2.57439 D78 0.40257 0.00008 0.01163 0.00616 0.01780 0.42037 D79 -1.62254 0.00006 0.00971 0.01201 0.02173 -1.60081 D80 -1.59922 0.00024 0.01726 0.01042 0.02768 -1.57154 D81 2.54020 -0.00030 0.01254 0.00488 0.01743 2.55763 D82 0.51510 -0.00032 0.01062 0.01073 0.02136 0.53645 D83 -3.14092 -0.00010 0.00163 -0.00402 -0.00238 3.13988 D84 -0.00843 -0.00016 0.00083 -0.00402 -0.00319 -0.01161 D85 -0.00478 0.00008 0.00182 -0.00131 0.00051 -0.00427 D86 3.12771 0.00002 0.00102 -0.00131 -0.00029 3.12742 D87 -0.02612 0.00002 -0.00083 0.00081 -0.00002 -0.02614 D88 3.12487 0.00008 -0.00001 0.00082 0.00081 3.12569 D89 3.12510 -0.00011 -0.00084 -0.00065 -0.00149 3.12360 D90 -0.00709 -0.00006 -0.00002 -0.00064 -0.00066 -0.00775 Item Value Threshold Converged? Maximum Force 0.002975 0.002500 NO RMS Force 0.000555 0.001667 YES Maximum Displacement 0.115982 0.010000 NO RMS Displacement 0.021250 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604847 0.000000 3 O 1.606272 2.462371 0.000000 4 O 1.625156 2.493515 2.582285 0.000000 5 O 6.966920 5.409499 7.697272 7.473288 0.000000 6 O 5.695324 4.441877 6.808471 6.309856 2.632340 7 O 4.412347 2.903944 5.060605 4.568210 3.266188 8 O 1.474176 2.659822 2.584141 2.603216 7.570854 9 O 6.205816 5.104199 7.286458 5.708738 4.316251 10 O 9.196642 8.249787 9.734936 8.292267 7.533410 11 N 6.509375 5.137164 7.151890 6.251334 3.619690 12 N 7.498000 6.451979 8.275986 6.745055 5.657757 13 C 2.635667 1.444383 3.848489 3.111063 4.534906 14 C 5.809265 4.286137 6.457328 5.908731 2.436016 15 C 3.924098 2.404127 4.819521 4.424853 3.079698 16 C 6.278723 4.775524 7.160240 6.520263 1.433296 17 C 5.166638 3.793282 6.251480 5.521377 2.392407 18 C 6.584153 5.400871 7.444640 6.061574 4.397599 19 C 8.286521 7.227374 8.845051 7.527388 6.347227 20 C 7.294194 5.955176 7.688500 6.995093 4.486616 21 C 8.126396 6.925988 8.497988 7.596294 5.744910 22 H 2.155491 3.310814 3.109245 0.972860 8.260022 23 H 2.168730 2.528013 0.972521 2.773513 7.470043 24 H 7.902467 6.341840 8.627900 8.340198 0.967513 25 H 6.245062 4.887141 7.196535 6.964097 2.035369 26 H 7.798556 6.890268 8.688317 6.904295 6.340377 27 H 2.869631 2.082557 4.223167 3.573624 4.823689 28 H 2.909272 2.083631 4.229564 2.775232 4.988047 29 H 6.354162 4.786129 6.783168 6.599231 2.386070 30 H 4.119193 2.586126 4.775889 4.952862 3.004717 31 H 7.066792 5.636937 8.042854 7.135871 2.091860 32 H 5.203673 4.027272 6.459014 5.288204 3.288413 33 H 7.411707 6.004567 7.637160 7.311606 4.322235 34 H 8.872147 7.694662 9.089303 8.351185 6.514412 6 7 8 9 10 6 O 0.000000 7 O 3.610071 0.000000 8 O 5.856026 5.448496 0.000000 9 O 4.318452 3.094737 6.998979 0.000000 10 O 8.594889 6.050422 10.385152 4.571735 0.000000 11 N 4.827638 2.348500 7.584987 2.309132 4.064473 12 N 6.385581 4.194055 8.552414 2.285760 2.287508 13 C 3.242827 2.406884 3.266049 4.025509 7.764890 14 C 3.656475 1.413387 6.778750 2.804638 5.526444 15 C 2.473830 1.435177 4.637637 3.584324 7.276370 16 C 2.473363 2.399049 6.961777 2.894084 6.451344 17 C 1.402786 2.371924 5.641037 3.071149 7.259766 18 C 5.017929 3.005190 7.567038 1.220096 3.595697 19 C 7.458407 4.884970 9.468750 3.620510 1.218006 20 C 6.064581 3.259757 8.501920 3.551385 3.576834 21 C 7.234649 4.407172 9.380064 4.071686 2.396789 22 H 6.887556 5.452657 2.624545 6.303982 8.913567 23 H 6.904539 4.674186 3.413765 7.013348 9.093559 24 H 3.359921 4.023313 8.519149 4.638215 7.526706 25 H 0.974513 3.804196 6.470916 4.817680 8.834691 26 H 6.774298 4.884530 8.768155 2.471815 2.484758 27 H 2.957646 3.345158 2.969074 4.644754 8.684971 28 H 3.756065 2.590791 3.606916 3.394628 7.095125 29 H 4.206611 2.069939 7.366608 3.841859 5.918488 30 H 2.605497 2.085516 4.750758 4.602737 8.097510 31 H 3.010014 3.220742 7.716137 2.563934 6.088237 32 H 2.029361 2.802776 5.624926 2.448086 6.933307 33 H 6.174583 3.359449 8.637782 4.386747 4.511037 34 H 8.177368 5.248791 10.183446 5.154414 2.703994 11 12 13 14 15 11 N 0.000000 12 N 2.337408 0.000000 13 C 4.481366 5.734240 0.000000 14 C 1.467691 3.695363 3.600808 0.000000 15 C 3.515293 5.235135 1.510057 2.333265 0.000000 16 C 2.574850 4.412454 3.737292 1.552820 2.406367 17 C 3.516288 5.062091 2.541219 2.441561 1.545117 18 C 1.403947 1.381937 4.556861 2.478342 3.927791 19 C 2.849438 1.413561 6.711306 4.311127 6.121852 20 C 1.385590 2.676622 5.556052 2.462538 4.592154 21 C 2.410329 2.386492 6.557751 3.726092 5.759380 22 H 7.070934 7.383113 3.803057 6.765214 5.210972 23 H 6.636100 7.775667 3.937252 6.034973 4.701195 24 H 3.863430 5.776847 5.440469 2.952751 3.993655 25 H 4.925253 6.710903 3.853788 3.645318 2.810205 26 H 3.244293 1.015490 6.097937 4.496193 5.778609 27 H 5.351488 6.569305 1.095406 4.381671 2.136502 28 H 4.241785 5.067002 1.095124 3.701364 2.145844 29 H 2.048112 4.384122 4.326172 1.096691 2.958853 30 H 4.197479 6.145931 2.145632 2.834162 1.099865 31 H 2.664277 4.044593 4.487695 2.218943 3.327797 32 H 3.616772 4.660070 2.628708 2.931282 2.169997 33 H 2.082617 3.759368 5.756531 2.570469 4.662758 34 H 3.392876 3.377821 7.455949 4.587481 6.639193 16 17 18 19 20 16 C 0.000000 17 C 1.547413 0.000000 18 C 3.086550 3.686005 0.000000 19 C 5.276261 6.119396 2.522723 0.000000 20 C 3.733966 4.794640 2.424040 2.431621 0.000000 21 C 4.907910 5.924163 2.851743 1.457533 1.348372 22 H 7.278146 6.187644 6.754232 8.217145 7.854986 23 H 6.919528 6.197891 7.018342 8.218717 7.031330 24 H 1.975291 3.173935 4.630067 6.383609 4.599446 25 H 2.423757 1.911327 5.342964 7.664609 6.042536 26 H 5.024472 5.499576 2.029990 2.072648 3.691964 27 H 4.169252 2.729527 5.351100 7.636328 6.504940 28 H 3.924745 2.835551 4.011743 6.124733 5.353571 29 H 2.149793 3.210175 3.337432 4.711708 2.462207 30 H 2.853960 2.176585 4.842592 6.914480 5.110092 31 H 1.090619 2.205789 2.832880 4.987135 3.840492 32 H 2.161116 1.091340 3.357835 5.876565 4.985996 33 H 3.890742 5.011230 3.364434 3.436069 1.085720 34 H 5.819109 6.890504 3.934524 2.189428 2.126361 21 22 23 24 25 21 C 0.000000 22 H 8.398998 0.000000 23 H 7.795670 3.473859 0.000000 24 H 5.773926 9.125662 8.364639 0.000000 25 H 7.280527 7.607566 7.231138 2.736730 0.000000 26 H 3.308555 7.431842 8.252857 6.459600 7.203134 27 H 7.533251 4.062926 4.531821 5.732919 3.670091 28 H 6.187024 3.400830 4.260933 5.809893 4.474324 29 H 3.809642 7.504447 6.286081 2.787675 3.951931 30 H 6.366215 5.753706 4.681132 3.966421 2.637427 31 H 4.826937 7.836379 7.802809 2.180522 3.049893 32 H 5.945096 5.851338 6.445029 3.924482 2.777582 33 H 2.132869 8.225160 6.940065 4.434489 6.004616 34 H 1.082870 9.169293 8.317312 6.490773 8.155580 26 27 28 29 30 26 H 0.000000 27 H 6.854881 0.000000 28 H 5.300528 1.794351 0.000000 29 H 5.282611 5.093476 4.594175 0.000000 30 H 6.765395 2.518467 3.051825 3.087646 0.000000 31 H 4.547441 4.871707 4.466716 2.857519 3.900559 32 H 4.913710 2.776967 2.515090 3.893507 3.052875 33 H 4.774122 6.697636 5.749157 2.101175 4.951861 34 H 4.222215 8.459634 7.131630 4.473510 7.153172 31 32 33 34 31 H 0.000000 32 H 2.374706 0.000000 33 H 4.196454 5.416543 0.000000 34 H 5.777358 6.979314 2.491586 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.989855 -1.110059 0.046769 2 8 0 -2.731972 -0.232922 0.519946 3 8 0 -4.450556 -1.727184 1.456387 4 8 0 -3.247110 -2.315242 -0.751350 5 8 0 1.188860 3.478039 0.864230 6 8 0 -0.756814 3.480267 -0.908779 7 8 0 0.089424 0.403617 0.779628 8 8 0 -5.078882 -0.466021 -0.709822 9 8 0 1.813781 0.119968 -1.774493 10 8 0 5.022214 -2.867028 -0.476582 11 7 0 2.394739 0.089126 0.460150 12 7 0 3.420313 -1.346777 -1.072773 13 6 0 -1.971229 0.507136 -0.459761 14 6 0 1.346653 1.047368 0.830831 15 6 0 -0.899033 1.299123 0.249763 16 6 0 1.251163 2.346881 -0.013799 17 6 0 -0.130423 2.242116 -0.702806 18 6 0 2.485549 -0.349254 -0.870505 19 6 0 4.247491 -1.994560 -0.127095 20 6 0 3.142161 -0.517351 1.456849 21 6 0 4.041171 -1.495582 1.226734 22 1 0 -3.835977 -2.657192 -1.446161 23 1 0 -3.697962 -2.061817 1.973513 24 1 0 2.052344 3.914081 0.882730 25 1 0 -0.471378 4.045048 -0.167682 26 1 0 3.505628 -1.663357 -2.033876 27 1 0 -2.635705 1.197558 -0.990518 28 1 0 -1.511930 -0.189926 -1.168595 29 1 0 1.583292 1.345549 1.859335 30 1 0 -1.350909 1.884887 1.063638 31 1 0 2.065458 2.448885 -0.732109 32 1 0 -0.002752 1.757932 -1.672491 33 1 0 2.951548 -0.133829 2.454529 34 1 0 4.618216 -1.936589 2.029939 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3899356 0.1529800 0.1241943 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1976.3648139312 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73067862 A.U. after 11 cycles Convg = 0.7433D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001466261 RMS 0.000354631 Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 1.93D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00227 0.00252 0.00327 0.00568 0.01310 Eigenvalues --- 0.01623 0.02040 0.02459 0.02491 0.02602 Eigenvalues --- 0.02663 0.02672 0.02752 0.02809 0.02848 Eigenvalues --- 0.03213 0.03556 0.03901 0.04334 0.04585 Eigenvalues --- 0.04957 0.05160 0.05259 0.05398 0.05510 Eigenvalues --- 0.05760 0.05830 0.05996 0.06034 0.06748 Eigenvalues --- 0.07011 0.07776 0.08641 0.10693 0.11566 Eigenvalues --- 0.13481 0.13807 0.14147 0.14379 0.14715 Eigenvalues --- 0.15900 0.15981 0.15999 0.16005 0.16080 Eigenvalues --- 0.16110 0.17059 0.17530 0.19009 0.19553 Eigenvalues --- 0.20246 0.21371 0.22023 0.22129 0.22404 Eigenvalues --- 0.23010 0.24330 0.24625 0.25031 0.25278 Eigenvalues --- 0.25646 0.27495 0.27977 0.28998 0.33629 Eigenvalues --- 0.33912 0.34066 0.34240 0.34274 0.34834 Eigenvalues --- 0.36917 0.37575 0.39056 0.41293 0.41952 Eigenvalues --- 0.45014 0.45584 0.48454 0.49717 0.50675 Eigenvalues --- 0.51344 0.51431 0.52070 0.55145 0.57488 Eigenvalues --- 0.60496 0.61081 0.63056 0.68685 0.77161 Eigenvalues --- 0.83019 0.92506 0.93972 0.96132 0.99748 Eigenvalues --- 1.023031000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.199 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.28594 -0.21798 -0.05281 -0.15983 0.12559 DIIS coeff's: -0.08693 0.10602 Cosine: 0.670 > 0.500 Length: 1.445 GDIIS step was calculated using 7 of the last 14 vectors. Iteration 1 RMS(Cart)= 0.02976105 RMS(Int)= 0.00021959 Iteration 2 RMS(Cart)= 0.00049698 RMS(Int)= 0.00002449 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00002449 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03272 0.00115 0.00128 0.00047 0.00175 3.03447 R2 3.03541 0.00147 0.00120 -0.00036 0.00084 3.03626 R3 3.07110 0.00112 0.00060 -0.00128 -0.00068 3.07042 R4 2.78579 -0.00040 0.00014 0.00002 0.00016 2.78594 R5 2.72949 0.00020 0.00044 -0.00070 -0.00027 2.72922 R6 1.83780 -0.00072 0.00057 -0.00039 0.00018 1.83798 R7 1.83844 -0.00110 0.00038 -0.00063 -0.00025 1.83819 R8 2.70854 -0.00003 -0.00002 0.00013 0.00011 2.70864 R9 1.82833 -0.00005 0.00010 -0.00034 -0.00024 1.82809 R10 2.65088 0.00048 0.00084 0.00017 0.00101 2.65189 R11 1.84156 0.00034 -0.00045 0.00048 0.00002 1.84159 R12 2.67091 -0.00005 0.00026 0.00149 0.00171 2.67262 R13 2.71209 -0.00008 -0.00063 -0.00077 -0.00143 2.71066 R14 2.30565 0.00060 -0.00016 0.00020 0.00004 2.30569 R15 2.30170 0.00036 -0.00012 0.00023 0.00011 2.30181 R16 2.77353 -0.00083 -0.00192 -0.00158 -0.00350 2.77003 R17 2.65307 -0.00089 0.00004 -0.00032 -0.00028 2.65279 R18 2.61839 -0.00085 -0.00015 -0.00037 -0.00052 2.61787 R19 2.61148 -0.00103 0.00038 -0.00017 0.00020 2.61169 R20 2.67124 -0.00029 0.00049 -0.00062 -0.00013 2.67111 R21 1.91900 -0.00096 0.00001 -0.00061 -0.00060 1.91840 R22 2.85359 0.00008 -0.00005 -0.00015 -0.00021 2.85339 R23 2.07002 -0.00001 -0.00003 0.00006 0.00003 2.07005 R24 2.06948 -0.00007 -0.00002 -0.00005 -0.00007 2.06942 R25 2.93441 -0.00010 0.00112 0.00059 0.00172 2.93612 R26 2.07245 0.00011 0.00019 0.00028 0.00047 2.07291 R27 2.91985 0.00016 -0.00022 -0.00034 -0.00055 2.91930 R28 2.07844 0.00001 -0.00013 0.00059 0.00046 2.07891 R29 2.92419 -0.00044 0.00016 -0.00185 -0.00163 2.92255 R30 2.06097 0.00034 0.00022 -0.00003 0.00020 2.06117 R31 2.06233 0.00005 0.00070 0.00006 0.00076 2.06309 R32 2.75434 -0.00083 0.00086 -0.00036 0.00051 2.75484 R33 2.54805 0.00024 -0.00003 0.00006 0.00004 2.54809 R34 2.05171 -0.00075 0.00004 -0.00058 -0.00055 2.05117 R35 2.04633 -0.00083 0.00000 -0.00067 -0.00067 2.04566 A1 1.74776 0.00018 0.00019 0.00007 0.00026 1.74803 A2 1.76388 0.00016 -0.00112 0.00047 -0.00066 1.76323 A3 2.08468 -0.00014 0.00002 -0.00007 -0.00005 2.08463 A4 1.85162 0.00007 0.00049 0.00062 0.00111 1.85273 A5 1.98927 -0.00012 -0.00032 -0.00075 -0.00107 1.98819 A6 1.99277 -0.00008 0.00068 -0.00012 0.00056 1.99333 A7 2.08618 -0.00052 -0.00033 -0.00001 -0.00033 2.08585 A8 1.95722 0.00012 0.00025 0.00112 0.00138 1.95860 A9 1.91215 0.00016 0.00136 0.00096 0.00232 1.91447 A10 1.90562 -0.00011 -0.00037 -0.00151 -0.00189 1.90373 A11 1.84324 -0.00008 -0.00096 0.00166 0.00070 1.84394 A12 1.91965 -0.00011 -0.00260 -0.00358 -0.00633 1.91332 A13 2.08223 -0.00127 -0.00274 -0.00035 -0.00308 2.07915 A14 2.08209 0.00109 0.00212 0.00059 0.00272 2.08480 A15 2.10623 0.00018 0.00062 -0.00000 0.00060 2.10683 A16 2.25066 -0.00043 -0.00036 -0.00063 -0.00101 2.24965 A17 2.00467 0.00028 0.00020 0.00031 0.00052 2.00518 A18 2.02767 0.00015 0.00014 0.00031 0.00045 2.02812 A19 1.90074 -0.00007 -0.00012 -0.00024 -0.00036 1.90038 A20 1.90933 0.00002 -0.00007 0.00063 0.00056 1.90989 A21 1.91112 0.00001 -0.00005 -0.00013 -0.00018 1.91095 A22 1.90477 0.00005 -0.00015 -0.00001 -0.00016 1.90462 A23 1.91789 -0.00004 0.00008 -0.00005 0.00003 1.91793 A24 1.91982 0.00002 0.00030 -0.00020 0.00009 1.91991 A25 1.90571 0.00024 -0.00143 -0.00019 -0.00162 1.90409 A26 1.88259 0.00017 0.00042 -0.00090 -0.00053 1.88206 A27 1.92810 -0.00022 0.00121 -0.00160 -0.00037 1.92773 A28 2.04084 -0.00091 -0.00245 0.00044 -0.00196 2.03887 A29 1.83412 0.00048 0.00120 0.00325 0.00444 1.83855 A30 1.87114 0.00025 0.00130 -0.00110 0.00019 1.87133 A31 1.91266 -0.00001 -0.00108 0.00143 0.00036 1.91302 A32 1.83985 -0.00022 -0.00116 -0.00398 -0.00521 1.83464 A33 1.91992 0.00011 0.00213 0.00040 0.00256 1.92248 A34 1.96451 0.00020 0.00154 0.00184 0.00342 1.96793 A35 1.91272 -0.00011 0.00065 -0.00024 0.00039 1.91311 A36 1.91297 0.00002 -0.00208 0.00045 -0.00163 1.91134 A37 1.90702 0.00013 0.00323 -0.00047 0.00276 1.90978 A38 1.86229 0.00002 0.00429 -0.00261 0.00167 1.86397 A39 1.94133 -0.00003 -0.00244 0.00209 -0.00038 1.94095 A40 1.81361 -0.00016 -0.00120 -0.00103 -0.00211 1.81150 A41 1.97209 -0.00008 -0.00261 0.00098 -0.00160 1.97049 A42 1.96026 0.00013 -0.00082 0.00061 -0.00018 1.96009 A43 1.99005 0.00026 -0.00326 0.00344 0.00019 1.99024 A44 1.98701 -0.00035 0.00207 -0.00306 -0.00099 1.98603 A45 1.88953 -0.00010 0.00432 -0.00159 0.00274 1.89227 A46 1.78334 0.00020 0.00027 -0.00025 0.00002 1.78336 A47 1.91262 -0.00012 -0.00028 -0.00075 -0.00111 1.91151 A48 1.89781 0.00012 -0.00357 0.00236 -0.00117 1.89664 A49 2.14902 -0.00074 -0.00044 -0.00034 -0.00074 2.14829 A50 2.14311 0.00038 0.00042 -0.00011 0.00035 2.14346 A51 1.99091 0.00035 -0.00018 0.00046 0.00029 1.99120 A52 2.10424 -0.00011 0.00016 0.00013 0.00028 2.10453 A53 2.21652 -0.00025 -0.00030 -0.00068 -0.00098 2.21554 A54 1.96242 0.00036 0.00015 0.00055 0.00070 1.96312 A55 2.15849 -0.00024 -0.00029 -0.00014 -0.00043 2.15805 A56 1.99510 0.00051 0.00037 0.00066 0.00103 1.99613 A57 2.12957 -0.00027 -0.00008 -0.00051 -0.00059 2.12899 A58 2.09586 -0.00023 -0.00005 -0.00015 -0.00020 2.09566 A59 2.06475 0.00020 -0.00017 0.00004 -0.00014 2.06461 A60 2.12254 0.00003 0.00023 0.00010 0.00033 2.12287 D1 3.12472 -0.00013 -0.00443 -0.00486 -0.00928 3.11544 D2 1.22624 -0.00029 -0.00471 -0.00564 -0.01035 1.21590 D3 -0.97508 -0.00023 -0.00468 -0.00582 -0.01050 -0.98558 D4 -0.79023 -0.00006 -0.00406 0.00227 -0.00179 -0.79202 D5 1.03787 0.00019 -0.00507 0.00296 -0.00211 1.03575 D6 -3.03751 0.00006 -0.00403 0.00275 -0.00128 -3.03879 D7 -2.64452 0.00016 -0.01014 0.00326 -0.00689 -2.65141 D8 1.82232 -0.00011 -0.01010 0.00286 -0.00724 1.81507 D9 -0.38337 0.00005 -0.01054 0.00344 -0.00709 -0.39046 D10 3.08905 0.00002 0.00204 -0.00069 0.00135 3.09040 D11 1.00856 -0.00002 0.00234 -0.00091 0.00142 1.00998 D12 -1.09660 -0.00006 0.00204 -0.00098 0.00107 -1.09554 D13 1.80104 0.00026 -0.00344 0.02975 0.02634 1.82738 D14 -2.53150 0.00014 -0.00100 0.02705 0.02602 -2.50549 D15 -0.38808 0.00029 -0.00071 0.02737 0.02666 -0.36142 D16 1.48091 0.00012 0.03276 -0.01192 0.02079 1.50170 D17 -0.55611 -0.00008 0.03324 -0.01187 0.02134 -0.53477 D18 -2.66873 0.00006 0.03319 -0.01175 0.02151 -2.64721 D19 -2.46785 0.00059 -0.01028 -0.02176 -0.03201 -2.49986 D20 -0.23336 -0.00027 -0.01406 -0.02195 -0.03594 -0.26930 D21 1.80656 -0.00000 -0.01158 -0.02468 -0.03622 1.77034 D22 2.63202 0.00029 0.01199 0.02229 0.03426 2.66629 D23 0.51379 0.00018 0.01143 0.02166 0.03304 0.54684 D24 -1.54718 0.00022 0.01344 0.02315 0.03659 -1.51059 D25 1.22405 0.00014 -0.00211 0.00873 0.00660 1.23065 D26 -0.91852 0.00039 0.00030 0.00976 0.01008 -0.90843 D27 -2.99069 0.00026 -0.00077 0.00853 0.00777 -2.98292 D28 -1.74862 0.00009 -0.00216 0.00715 0.00497 -1.74366 D29 2.39199 0.00034 0.00025 0.00819 0.00845 2.40045 D30 0.31982 0.00021 -0.00082 0.00695 0.00614 0.32596 D31 0.12444 0.00023 0.00299 -0.00113 0.00189 0.12633 D32 -3.03454 -0.00017 -0.00329 -0.00006 -0.00334 -3.03788 D33 3.09472 0.00037 0.00320 0.00053 0.00374 3.09846 D34 -0.06425 -0.00003 -0.00309 0.00160 -0.00149 -0.06574 D35 3.03404 -0.00015 0.00111 -0.00029 0.00083 3.03487 D36 -0.11514 -0.00009 0.00131 0.00105 0.00237 -0.11277 D37 0.06374 -0.00006 0.00139 -0.00186 -0.00046 0.06328 D38 -3.08544 -0.00000 0.00159 -0.00052 0.00107 -3.08436 D39 -3.12239 -0.00033 -0.00323 0.00039 -0.00282 -3.12522 D40 0.03651 0.00008 0.00308 -0.00067 0.00240 0.03892 D41 -0.00231 -0.00032 -0.00456 -0.00061 -0.00516 -0.00746 D42 -3.12658 0.00009 0.00175 -0.00167 0.00007 -3.12652 D43 3.13648 -0.00004 -0.00053 -0.00021 -0.00074 3.13574 D44 -0.00274 -0.00008 -0.00112 -0.00014 -0.00127 -0.00401 D45 0.01663 -0.00005 0.00081 0.00080 0.00162 0.01825 D46 -3.12259 -0.00009 0.00022 0.00087 0.00109 -3.12149 D47 1.20839 0.00004 -0.00036 0.00358 0.00325 1.21164 D48 -3.03350 -0.00011 -0.00156 0.00068 -0.00091 -3.03440 D49 -0.89997 -0.00002 -0.00271 0.00234 -0.00038 -0.90034 D50 -2.99146 0.00006 -0.00060 0.00420 0.00363 -2.98783 D51 -0.95016 -0.00009 -0.00180 0.00129 -0.00053 -0.95069 D52 1.18337 -0.00000 -0.00296 0.00296 0.00000 1.18337 D53 -0.88495 0.00010 -0.00028 0.00391 0.00367 -0.88128 D54 1.15635 -0.00005 -0.00148 0.00101 -0.00049 1.15586 D55 -2.99331 0.00003 -0.00263 0.00268 0.00004 -2.99327 D56 1.84324 0.00013 0.01656 0.00916 0.02571 1.86896 D57 -0.13929 0.00014 0.01082 0.01284 0.02367 -0.11562 D58 -2.26873 0.00013 0.01391 0.01223 0.02615 -2.24258 D59 -2.28549 -0.00007 0.01323 0.00849 0.02172 -2.26377 D60 2.01516 -0.00006 0.00749 0.01217 0.01968 2.03484 D61 -0.11427 -0.00006 0.01058 0.01156 0.02216 -0.09212 D62 -0.23335 0.00017 0.01420 0.01212 0.02633 -0.20702 D63 -2.21589 0.00018 0.00846 0.01580 0.02429 -2.19160 D64 1.93786 0.00018 0.01156 0.01518 0.02676 1.96463 D65 -2.72237 -0.00004 -0.00547 -0.01107 -0.01656 -2.73893 D66 -0.57040 -0.00019 -0.00453 -0.01308 -0.01765 -0.58805 D67 1.43999 0.00000 -0.00858 -0.01083 -0.01942 1.42057 D68 1.47666 -0.00001 -0.00428 -0.01130 -0.01558 1.46108 D69 -2.65455 -0.00016 -0.00334 -0.01331 -0.01667 -2.67122 D70 -0.64416 0.00004 -0.00739 -0.01106 -0.01844 -0.66260 D71 -0.65673 -0.00002 -0.00466 -0.01257 -0.01725 -0.67397 D72 1.49525 -0.00017 -0.00372 -0.01459 -0.01834 1.47691 D73 -2.77755 0.00003 -0.00777 -0.01234 -0.02011 -2.79766 D74 0.56000 0.00021 -0.01147 0.00474 -0.00673 0.55327 D75 -1.59402 -0.00005 -0.00880 0.00237 -0.00643 -1.60045 D76 2.66799 -0.00006 -0.00711 0.00239 -0.00472 2.66327 D77 2.57439 0.00029 -0.00651 0.00266 -0.00388 2.57051 D78 0.42037 0.00003 -0.00384 0.00029 -0.00358 0.41679 D79 -1.60081 0.00002 -0.00215 0.00031 -0.00187 -1.60268 D80 -1.57154 0.00016 -0.01078 0.00352 -0.00727 -1.57881 D81 2.55763 -0.00010 -0.00811 0.00115 -0.00697 2.55066 D82 0.53645 -0.00011 -0.00642 0.00117 -0.00526 0.53119 D83 3.13988 -0.00004 -0.00156 0.00012 -0.00144 3.13844 D84 -0.01161 -0.00004 -0.00120 -0.00067 -0.00187 -0.01348 D85 -0.00427 0.00001 -0.00091 0.00005 -0.00087 -0.00514 D86 3.12742 0.00001 -0.00056 -0.00075 -0.00130 3.12612 D87 -0.02614 0.00006 0.00077 0.00094 0.00172 -0.02443 D88 3.12569 0.00006 0.00041 0.00176 0.00217 3.12785 D89 3.12360 -0.00000 0.00055 -0.00051 0.00006 3.12366 D90 -0.00775 0.00000 0.00019 0.00031 0.00051 -0.00724 Item Value Threshold Converged? Maximum Force 0.001466 0.002500 YES RMS Force 0.000355 0.001667 YES Maximum Displacement 0.132538 0.010000 NO RMS Displacement 0.029696 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.605773 0.000000 3 O 1.606717 2.463692 0.000000 4 O 1.624797 2.493274 2.583428 0.000000 5 O 6.968761 5.411155 7.700253 7.477244 0.000000 6 O 5.691234 4.438740 6.810357 6.294832 2.630322 7 O 4.413785 2.905270 5.060648 4.566782 3.282991 8 O 1.474258 2.660661 2.583688 2.603447 7.569556 9 O 6.283841 5.164627 7.347078 5.791225 4.293522 10 O 9.264198 8.293015 9.777255 8.386773 7.516024 11 N 6.536197 5.153711 7.161725 6.292916 3.611547 12 N 7.570040 6.502377 8.326013 6.836131 5.638943 13 C 2.636105 1.444241 3.849366 3.104189 4.538359 14 C 5.812529 4.284662 6.451934 5.920339 2.439198 15 C 3.924468 2.403613 4.820619 4.419944 3.084635 16 C 6.282529 4.776298 7.160274 6.524538 1.433353 17 C 5.169591 3.794458 6.254382 5.516205 2.393230 18 C 6.644441 5.444996 7.485984 6.134168 4.380419 19 C 8.343668 7.264040 8.878364 7.609168 6.331578 20 C 7.307853 5.958712 7.681564 7.031016 4.482677 21 C 8.154858 6.940315 8.502723 7.650505 5.736742 22 H 2.156677 3.313012 3.108390 0.972728 8.266851 23 H 2.170122 2.531127 0.972616 2.775168 7.477255 24 H 7.905723 6.345625 8.634859 8.346484 0.967384 25 H 6.251396 4.895261 7.211139 6.960944 2.028053 26 H 7.888606 6.953656 8.755745 7.012464 6.318238 27 H 2.870927 2.082849 4.227578 3.564897 4.820154 28 H 2.908838 2.083356 4.226600 2.765672 4.998303 29 H 6.333483 4.761375 6.753512 6.595784 2.387329 30 H 4.120485 2.586157 4.780347 4.950376 2.998452 31 H 7.071974 5.637758 8.042119 7.139467 2.091723 32 H 5.213927 4.033399 6.465794 5.285338 3.287839 33 H 7.400877 5.987777 7.605727 7.324879 4.327772 34 H 8.889832 7.699657 9.081238 8.397681 6.509417 6 7 8 9 10 6 O 0.000000 7 O 3.609464 0.000000 8 O 5.854240 5.452108 0.000000 9 O 4.326131 3.094486 7.091688 0.000000 10 O 8.600735 6.047473 10.466539 4.572323 0.000000 11 N 4.830532 2.346358 7.617944 2.308558 4.063829 12 N 6.392510 4.192259 8.637891 2.286092 2.287680 13 C 3.237680 2.406488 3.270773 4.090527 7.812662 14 C 3.653962 1.414291 6.784185 2.799048 5.524182 15 C 2.474171 1.434419 4.640682 3.610215 7.288312 16 C 2.472270 2.400053 6.968635 2.875263 6.444147 17 C 1.403320 2.366396 5.649552 3.081635 7.267708 18 C 5.024407 3.002992 7.638698 1.220118 3.595576 19 C 7.463137 4.881709 9.537308 3.620348 1.218065 20 C 6.065350 3.256720 8.520117 3.551100 3.576681 21 C 7.236951 4.403614 9.415494 4.071607 2.396504 22 H 6.876196 5.454003 2.628308 6.399814 9.025587 23 H 6.907821 4.674649 3.414240 7.062246 9.122820 24 H 3.345415 4.044555 8.516467 4.599535 7.507883 25 H 0.974526 3.816086 6.475556 4.809958 8.826533 26 H 6.782939 4.882769 8.875832 2.472660 2.485315 27 H 2.949961 3.344327 2.975248 4.713682 8.736944 28 H 3.749138 2.589160 3.613737 3.479282 7.165574 29 H 4.192398 2.070655 7.343245 3.837310 5.922964 30 H 2.609627 2.086863 4.751979 4.616856 8.091373 31 H 3.011923 3.212532 7.728167 2.520087 6.072789 32 H 2.032085 2.786636 5.647369 2.466537 6.948428 33 H 6.173420 3.356974 8.628405 4.386488 4.510269 34 H 8.178635 5.244619 10.207005 5.153970 2.703058 11 12 13 14 15 11 N 0.000000 12 N 2.337592 0.000000 13 C 4.507067 5.788505 0.000000 14 C 1.465839 3.692543 3.606255 0.000000 15 C 3.519394 5.252224 1.509948 2.328198 0.000000 16 C 2.572520 4.402215 3.742272 1.553728 2.405487 17 C 3.521612 5.071322 2.543782 2.439578 1.544825 18 C 1.403796 1.382045 4.606799 2.474367 3.944506 19 C 2.848677 1.413489 6.753918 4.308792 6.131672 20 C 1.385316 2.677528 5.571430 2.462643 4.589007 21 C 2.409822 2.387216 6.582502 3.725439 5.760323 22 H 7.120986 7.489484 3.801431 6.782031 5.210152 23 H 6.640590 7.813501 3.938119 6.029159 4.702986 24 H 3.861332 5.751054 5.442618 2.966224 3.997953 25 H 4.920444 6.703531 3.857995 3.642894 2.820814 26 H 3.244301 1.015173 6.162536 4.492695 5.800575 27 H 5.376257 6.627029 1.095422 4.384379 2.136306 28 H 4.286397 5.143559 1.095088 3.719359 2.145747 29 H 2.050068 4.386347 4.311465 1.096939 2.937299 30 H 4.182342 6.147180 2.146006 2.812901 1.100111 31 H 2.658989 4.020736 4.493349 2.218708 3.325226 32 H 3.626997 4.676239 2.637573 2.929640 2.169228 33 H 2.082822 3.760021 5.755468 2.573171 4.651341 34 H 3.392243 3.377993 7.473517 4.587500 6.636097 16 17 18 19 20 16 C 0.000000 17 C 1.546549 0.000000 18 C 3.075426 3.694986 0.000000 19 C 5.269729 6.126355 2.522148 0.000000 20 C 3.735847 4.797688 2.424086 2.431734 0.000000 21 C 4.907197 5.928740 2.851599 1.457800 1.348391 22 H 7.287889 6.188027 6.838886 8.313548 7.899152 23 H 6.919572 6.199886 7.049773 8.240964 7.019594 24 H 1.973995 3.167027 4.606007 6.368464 4.610311 25 H 2.417137 1.912284 5.336649 7.656815 6.037405 26 H 5.011437 5.510113 2.030162 2.072613 3.692546 27 H 4.172001 2.733131 5.402834 7.681583 6.519098 28 H 3.937365 2.838575 4.082368 6.189947 5.389849 29 H 2.150910 3.199087 3.336922 4.716035 2.469059 30 H 2.842130 2.175311 4.843855 6.905812 5.084912 31 H 1.090724 2.204977 2.806905 4.973312 3.844535 32 H 2.159788 1.091742 3.373335 5.890268 4.994144 33 H 3.898745 5.012083 3.364539 3.435757 1.085430 34 H 5.820708 6.893924 3.934010 2.189296 2.126272 21 22 23 24 25 21 C 0.000000 22 H 8.463964 0.000000 23 H 7.792897 3.472360 0.000000 24 H 5.776501 9.133737 8.377711 0.000000 25 H 7.274292 7.606507 7.248949 2.714087 0.000000 26 H 3.309028 7.559091 8.305191 6.424852 7.195255 27 H 7.558280 4.059649 4.536083 5.724883 3.668944 28 H 6.234035 3.397985 4.256416 5.819045 4.476152 29 H 3.816384 7.504906 6.260093 2.815024 3.938907 30 H 6.345799 5.754268 4.687789 3.961443 2.652797 31 H 4.825786 7.847123 7.799675 2.174335 3.041809 32 H 5.955636 5.856540 6.446967 3.913659 2.776599 33 H 2.132300 8.244564 6.906668 4.464811 6.001778 34 H 1.082516 9.226108 8.302332 6.501268 8.149696 26 27 28 29 30 26 H 0.000000 27 H 6.925667 0.000000 28 H 5.387023 1.794394 0.000000 29 H 5.283600 5.073030 4.597347 0.000000 30 H 6.773891 2.518706 3.052147 3.041250 0.000000 31 H 4.516879 4.878244 4.479319 2.866811 3.889874 32 H 4.931562 2.793643 2.521567 3.886713 3.054200 33 H 4.774453 6.694030 5.768626 2.111612 4.916135 34 H 4.222132 8.477165 7.171733 4.481751 7.127492 31 32 33 34 31 H 0.000000 32 H 2.371567 0.000000 33 H 4.211383 5.421583 0.000000 34 H 5.781153 6.988507 2.491028 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.014601 -1.103505 0.042214 2 8 0 -2.743734 -0.243732 0.515707 3 8 0 -4.453719 -1.755258 1.443618 4 8 0 -3.291022 -2.289177 -0.800745 5 8 0 1.187592 3.456073 0.885461 6 8 0 -0.762058 3.474759 -0.880071 7 8 0 0.087515 0.366047 0.745465 8 8 0 -5.114489 -0.435118 -0.676773 9 8 0 1.865984 0.157843 -1.778331 10 8 0 5.071975 -2.832048 -0.478983 11 7 0 2.399570 0.079872 0.466361 12 7 0 3.469398 -1.312765 -1.076482 13 6 0 -1.990364 0.508715 -0.460043 14 6 0 1.337518 1.022097 0.830972 15 6 0 -0.902437 1.278238 0.250023 16 6 0 1.245766 2.331149 -0.000915 17 6 0 -0.135057 2.233683 -0.690582 18 6 0 2.520992 -0.328681 -0.871168 19 6 0 4.281767 -1.974277 -0.127582 20 6 0 3.131310 -0.541464 1.465160 21 6 0 4.042776 -1.507553 1.232651 22 1 0 -3.894178 -2.616179 -1.490290 23 1 0 -3.694764 -2.108291 1.938932 24 1 0 2.046124 3.901888 0.887265 25 1 0 -0.461316 4.036526 -0.142729 26 1 0 3.576999 -1.607661 -2.041902 27 1 0 -2.655806 1.214643 -0.968770 28 1 0 -1.546298 -0.178492 -1.187896 29 1 0 1.548855 1.310510 1.868001 30 1 0 -1.338399 1.852376 1.081014 31 1 0 2.060443 2.435973 -0.718544 32 1 0 -0.006014 1.759947 -1.665684 33 1 0 2.916919 -0.182393 2.466790 34 1 0 4.605702 -1.962565 2.037584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3938315 0.1511478 0.1233471 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1974.6678529782 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73076202 A.U. after 11 cycles Convg = 0.7632D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001206107 RMS 0.000261034 Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.55D+00 RLast= 1.42D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00144 0.00232 0.00324 0.00567 0.01278 Eigenvalues --- 0.01553 0.02035 0.02456 0.02475 0.02605 Eigenvalues --- 0.02665 0.02675 0.02754 0.02811 0.02853 Eigenvalues --- 0.03218 0.03558 0.03735 0.04327 0.04585 Eigenvalues --- 0.04949 0.05095 0.05240 0.05402 0.05508 Eigenvalues --- 0.05748 0.05842 0.05987 0.06071 0.06723 Eigenvalues --- 0.07054 0.07896 0.08669 0.10588 0.11565 Eigenvalues --- 0.13744 0.13910 0.14161 0.14393 0.14695 Eigenvalues --- 0.15764 0.15989 0.16002 0.16017 0.16037 Eigenvalues --- 0.16326 0.17052 0.17584 0.18749 0.19722 Eigenvalues --- 0.20182 0.21420 0.22056 0.22099 0.22405 Eigenvalues --- 0.23016 0.23543 0.24522 0.25010 0.25429 Eigenvalues --- 0.25600 0.27593 0.28027 0.29536 0.33629 Eigenvalues --- 0.33888 0.33973 0.34238 0.34271 0.34889 Eigenvalues --- 0.36374 0.37596 0.39145 0.40856 0.41864 Eigenvalues --- 0.44965 0.45406 0.48447 0.48911 0.51031 Eigenvalues --- 0.51351 0.51445 0.52366 0.54047 0.57397 Eigenvalues --- 0.60821 0.61064 0.64022 0.67215 0.77097 Eigenvalues --- 0.80215 0.93513 0.93971 0.96035 0.99663 Eigenvalues --- 1.027971000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.482 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.10557 -0.53823 -0.56734 Cosine: 0.568 > 0.500 Length: 1.685 GDIIS step was calculated using 3 of the last 15 vectors. Iteration 1 RMS(Cart)= 0.06560684 RMS(Int)= 0.00117533 Iteration 2 RMS(Cart)= 0.00225572 RMS(Int)= 0.00017613 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00017613 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017613 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03447 0.00056 0.00233 0.00120 0.00353 3.03800 R2 3.03626 0.00108 0.00053 0.00113 0.00166 3.03792 R3 3.07042 0.00121 -0.00159 0.00096 -0.00063 3.06979 R4 2.78594 -0.00055 0.00043 -0.00042 0.00002 2.78596 R5 2.72922 0.00026 -0.00058 0.00055 -0.00003 2.72919 R6 1.83798 -0.00084 0.00052 -0.00079 -0.00026 1.83771 R7 1.83819 -0.00101 -0.00003 -0.00094 -0.00098 1.83721 R8 2.70864 0.00018 0.00178 0.00038 0.00216 2.71081 R9 1.82809 0.00003 -0.00050 0.00000 -0.00050 1.82759 R10 2.65189 -0.00002 0.00046 -0.00037 0.00009 2.65199 R11 1.84159 0.00041 0.00035 0.00077 0.00112 1.84271 R12 2.67262 -0.00007 0.00279 0.00129 0.00396 2.67659 R13 2.71066 0.00013 -0.00166 -0.00007 -0.00187 2.70879 R14 2.30569 0.00050 -0.00006 0.00037 0.00032 2.30600 R15 2.30181 0.00029 0.00002 0.00032 0.00034 2.30215 R16 2.77003 -0.00037 -0.00494 -0.00139 -0.00633 2.76371 R17 2.65279 -0.00038 -0.00058 0.00030 -0.00028 2.65251 R18 2.61787 -0.00072 -0.00030 -0.00094 -0.00124 2.61663 R19 2.61169 -0.00106 0.00073 -0.00126 -0.00052 2.61116 R20 2.67111 -0.00030 -0.00006 -0.00037 -0.00043 2.67068 R21 1.91840 -0.00069 -0.00056 -0.00066 -0.00122 1.91718 R22 2.85339 -0.00003 -0.00029 -0.00100 -0.00129 2.85209 R23 2.07005 -0.00004 0.00004 -0.00013 -0.00008 2.06997 R24 2.06942 -0.00004 0.00003 -0.00006 -0.00003 2.06939 R25 2.93612 -0.00006 0.00175 0.00062 0.00247 2.93859 R26 2.07291 0.00006 0.00053 0.00001 0.00055 2.07346 R27 2.91930 0.00009 -0.00009 -0.00081 -0.00094 2.91835 R28 2.07891 -0.00000 0.00065 0.00056 0.00122 2.08012 R29 2.92255 0.00024 -0.00142 -0.00023 -0.00147 2.92108 R30 2.06117 -0.00001 0.00022 -0.00094 -0.00072 2.06045 R31 2.06309 -0.00001 0.00045 -0.00004 0.00040 2.06350 R32 2.75484 -0.00099 0.00130 -0.00154 -0.00024 2.75460 R33 2.54809 0.00019 -0.00013 0.00029 0.00016 2.54825 R34 2.05117 -0.00053 -0.00051 -0.00056 -0.00107 2.05009 R35 2.04566 -0.00060 -0.00063 -0.00069 -0.00133 2.04433 A1 1.74803 0.00011 -0.00043 -0.00010 -0.00053 1.74750 A2 1.76323 0.00017 -0.00060 0.00095 0.00035 1.76358 A3 2.08463 -0.00009 0.00028 -0.00016 0.00011 2.08474 A4 1.85273 -0.00003 0.00189 -0.00023 0.00165 1.85438 A5 1.98819 -0.00005 -0.00114 -0.00005 -0.00119 1.98700 A6 1.99333 -0.00007 0.00021 -0.00032 -0.00011 1.99322 A7 2.08585 -0.00049 -0.00013 -0.00181 -0.00194 2.08391 A8 1.95860 -0.00007 0.00226 -0.00068 0.00158 1.96018 A9 1.91447 -0.00010 0.00276 -0.00123 0.00152 1.91599 A10 1.90373 0.00013 -0.00069 -0.00014 -0.00083 1.90290 A11 1.84394 -0.00058 -0.00355 -0.00165 -0.00520 1.83874 A12 1.91332 -0.00001 -0.00874 -0.00376 -0.01396 1.89936 A13 2.07915 -0.00023 -0.00451 0.00257 -0.00194 2.07721 A14 2.08480 0.00020 0.00384 -0.00250 0.00134 2.08615 A15 2.10683 0.00002 0.00099 -0.00006 0.00093 2.10777 A16 2.24965 -0.00020 -0.00119 -0.00030 -0.00150 2.24816 A17 2.00518 0.00016 0.00046 0.00041 0.00087 2.00605 A18 2.02812 0.00004 0.00067 -0.00010 0.00057 2.02869 A19 1.90038 -0.00005 -0.00010 -0.00026 -0.00036 1.90002 A20 1.90989 0.00004 0.00052 0.00100 0.00152 1.91141 A21 1.91095 -0.00003 -0.00032 -0.00044 -0.00075 1.91019 A22 1.90462 -0.00000 -0.00049 -0.00091 -0.00140 1.90322 A23 1.91793 0.00005 0.00029 0.00089 0.00118 1.91911 A24 1.91991 -0.00000 0.00010 -0.00028 -0.00018 1.91974 A25 1.90409 -0.00003 -0.00163 -0.00058 -0.00198 1.90211 A26 1.88206 0.00009 -0.00066 -0.00149 -0.00281 1.87924 A27 1.92773 -0.00002 -0.00067 0.00042 -0.00007 1.92766 A28 2.03887 -0.00024 -0.00284 0.00298 0.00047 2.03934 A29 1.83855 0.00018 0.00564 -0.00022 0.00530 1.84385 A30 1.87133 0.00003 0.00034 -0.00110 -0.00072 1.87061 A31 1.91302 0.00008 0.00022 0.00197 0.00246 1.91548 A32 1.83464 -0.00006 -0.00818 -0.00268 -0.01158 1.82306 A33 1.92248 -0.00002 0.00436 -0.00104 0.00347 1.92596 A34 1.96793 0.00001 0.00444 0.00077 0.00566 1.97359 A35 1.91311 -0.00009 0.00087 -0.00176 -0.00106 1.91205 A36 1.91134 0.00008 -0.00187 0.00271 0.00082 1.91216 A37 1.90978 -0.00020 0.00082 -0.00285 -0.00198 1.90780 A38 1.86397 0.00030 0.00423 0.00066 0.00497 1.86894 A39 1.94095 -0.00002 -0.00034 0.00016 -0.00028 1.94067 A40 1.81150 -0.00005 -0.00408 0.00009 -0.00439 1.80711 A41 1.97049 0.00002 -0.00163 0.00214 0.00070 1.97118 A42 1.96009 -0.00004 0.00115 -0.00035 0.00094 1.96103 A43 1.99024 0.00018 0.00542 0.00245 0.00819 1.99842 A44 1.98603 -0.00007 0.00023 -0.00171 -0.00128 1.98475 A45 1.89227 -0.00024 -0.00025 -0.00093 -0.00130 1.89097 A46 1.78336 -0.00003 -0.00189 -0.00131 -0.00384 1.77952 A47 1.91151 0.00002 -0.00224 -0.00102 -0.00320 1.90832 A48 1.89664 0.00016 -0.00167 0.00260 0.00109 1.89773 A49 2.14829 -0.00031 -0.00106 0.00033 -0.00074 2.14754 A50 2.14346 0.00012 0.00070 -0.00050 0.00019 2.14365 A51 1.99120 0.00019 0.00026 0.00012 0.00038 1.99158 A52 2.10453 -0.00018 0.00064 -0.00066 -0.00002 2.10451 A53 2.21554 -0.00010 -0.00134 0.00003 -0.00131 2.21423 A54 1.96312 0.00028 0.00070 0.00063 0.00133 1.96445 A55 2.15805 -0.00015 -0.00067 -0.00004 -0.00070 2.15735 A56 1.99613 0.00030 0.00111 0.00053 0.00163 1.99776 A57 2.12899 -0.00016 -0.00042 -0.00050 -0.00093 2.12806 A58 2.09566 -0.00015 -0.00015 -0.00027 -0.00042 2.09524 A59 2.06461 0.00017 -0.00043 0.00063 0.00019 2.06480 A60 2.12287 -0.00002 0.00057 -0.00035 0.00022 2.12309 D1 3.11544 -0.00018 -0.01008 -0.00766 -0.01775 3.09769 D2 1.21590 -0.00022 -0.01180 -0.00764 -0.01943 1.19646 D3 -0.98558 -0.00022 -0.01175 -0.00791 -0.01966 -1.00525 D4 -0.79202 -0.00002 0.00297 0.00384 0.00680 -0.78521 D5 1.03575 0.00019 0.00267 0.00476 0.00743 1.04318 D6 -3.03879 0.00004 0.00360 0.00414 0.00774 -3.03106 D7 -2.65141 0.00012 0.00196 0.00560 0.00756 -2.64385 D8 1.81507 -0.00004 0.00211 0.00544 0.00756 1.82263 D9 -0.39046 0.00010 0.00199 0.00591 0.00790 -0.38256 D10 3.09040 -0.00006 -0.00023 -0.00519 -0.00542 3.08499 D11 1.00998 -0.00005 0.00012 -0.00452 -0.00440 1.00558 D12 -1.09554 -0.00005 -0.00013 -0.00453 -0.00465 -1.10019 D13 1.82738 0.00016 0.04767 0.03964 0.08752 1.91490 D14 -2.50549 0.00015 0.04544 0.03875 0.08399 -2.42150 D15 -0.36142 0.00030 0.04942 0.03885 0.08826 -0.27315 D16 1.50170 -0.00007 -0.02310 -0.01922 -0.04254 1.45916 D17 -0.53477 -0.00011 -0.02465 -0.01804 -0.04245 -0.57722 D18 -2.64721 -0.00009 -0.02249 -0.01956 -0.04208 -2.68929 D19 -2.49986 0.00017 -0.03751 -0.02360 -0.06099 -2.56085 D20 -0.26930 -0.00009 -0.04265 -0.02128 -0.06366 -0.33296 D21 1.77034 -0.00001 -0.04299 -0.02324 -0.06619 1.70415 D22 2.66629 0.00012 0.04666 0.02062 0.06711 2.73340 D23 0.54684 0.00010 0.04605 0.02021 0.06582 0.61266 D24 -1.51059 0.00005 0.05062 0.01904 0.06959 -1.44101 D25 1.23065 0.00011 0.00986 0.01361 0.02323 1.25388 D26 -0.90843 0.00019 0.01419 0.01390 0.02828 -0.88016 D27 -2.98292 0.00017 0.01132 0.01369 0.02504 -2.95788 D28 -1.74366 0.00011 0.00756 0.01355 0.02088 -1.72278 D29 2.40045 0.00019 0.01189 0.01384 0.02592 2.42637 D30 0.32596 0.00017 0.00902 0.01363 0.02269 0.34865 D31 0.12633 0.00014 0.00117 0.00358 0.00476 0.13108 D32 -3.03788 0.00002 -0.00434 0.00175 -0.00259 -3.04047 D33 3.09846 0.00016 0.00377 0.00341 0.00718 3.10564 D34 -0.06574 0.00003 -0.00174 0.00158 -0.00017 -0.06591 D35 3.03487 -0.00008 0.00120 -0.00099 0.00021 3.03508 D36 -0.11277 -0.00008 0.00367 -0.00272 0.00095 -0.11182 D37 0.06328 -0.00005 -0.00060 -0.00130 -0.00190 0.06138 D38 -3.08436 -0.00006 0.00188 -0.00304 -0.00116 -3.08553 D39 -3.12522 -0.00013 -0.00244 -0.00279 -0.00522 -3.13044 D40 0.03892 0.00000 0.00308 -0.00097 0.00212 0.04103 D41 -0.00746 -0.00011 -0.00560 -0.00258 -0.00818 -0.01564 D42 -3.12652 0.00001 -0.00008 -0.00076 -0.00084 -3.12735 D43 3.13574 -0.00001 0.00018 -0.00100 -0.00082 3.13492 D44 -0.00401 -0.00004 -0.00192 -0.00003 -0.00196 -0.00597 D45 0.01825 -0.00002 0.00337 -0.00121 0.00216 0.02041 D46 -3.12149 -0.00005 0.00127 -0.00025 0.00102 -3.12047 D47 1.21164 -0.00004 0.00521 -0.00511 0.00033 1.21197 D48 -3.03440 -0.00005 -0.00212 -0.00670 -0.00904 -3.04344 D49 -0.90034 -0.00000 -0.00085 -0.00396 -0.00485 -0.90519 D50 -2.98783 -0.00002 0.00549 -0.00459 0.00114 -2.98669 D51 -0.95069 -0.00004 -0.00184 -0.00618 -0.00823 -0.95892 D52 1.18337 0.00001 -0.00057 -0.00344 -0.00404 1.17933 D53 -0.88128 0.00000 0.00548 -0.00495 0.00077 -0.88052 D54 1.15586 -0.00001 -0.00185 -0.00654 -0.00860 1.14725 D55 -2.99327 0.00004 -0.00058 -0.00380 -0.00441 -2.99768 D56 1.86896 0.00027 0.02441 0.01335 0.03770 1.90665 D57 -0.11562 0.00004 0.02125 0.01375 0.03502 -0.08060 D58 -2.24258 0.00011 0.02341 0.01294 0.03634 -2.20624 D59 -2.26377 0.00013 0.01966 0.01349 0.03312 -2.23065 D60 2.03484 -0.00010 0.01649 0.01389 0.03044 2.06528 D61 -0.09212 -0.00003 0.01866 0.01308 0.03176 -0.06036 D62 -0.20702 0.00023 0.02537 0.01424 0.03966 -0.16736 D63 -2.19160 -0.00000 0.02220 0.01464 0.03698 -2.15462 D64 1.96463 0.00007 0.02437 0.01383 0.03830 2.00293 D65 -2.73893 -0.00005 -0.03378 -0.00907 -0.04276 -2.78169 D66 -0.58805 -0.00005 -0.03180 -0.01070 -0.04243 -0.63048 D67 1.42057 0.00012 -0.03555 -0.00881 -0.04435 1.37622 D68 1.46108 -0.00011 -0.03130 -0.01018 -0.04147 1.41961 D69 -2.67122 -0.00012 -0.02932 -0.01181 -0.04114 -2.71236 D70 -0.66260 0.00005 -0.03307 -0.00992 -0.04306 -0.70566 D71 -0.67397 -0.00007 -0.03411 -0.01041 -0.04460 -0.71858 D72 1.47691 -0.00007 -0.03213 -0.01204 -0.04427 1.43263 D73 -2.79766 0.00010 -0.03588 -0.01015 -0.04620 -2.84385 D74 0.55327 0.00031 0.01078 0.00237 0.01314 0.56641 D75 -1.60045 0.00015 0.00529 0.00119 0.00641 -1.59404 D76 2.66327 0.00007 0.00941 0.00192 0.01142 2.67469 D77 2.57051 0.00019 0.01163 -0.00052 0.01098 2.58149 D78 0.41679 0.00002 0.00614 -0.00170 0.00425 0.42104 D79 -1.60268 -0.00005 0.01026 -0.00096 0.00926 -1.59342 D80 -1.57881 0.00015 0.00767 0.00194 0.00953 -1.56927 D81 2.55066 -0.00001 0.00218 0.00076 0.00280 2.55346 D82 0.53119 -0.00008 0.00630 0.00149 0.00781 0.53900 D83 3.13844 0.00000 -0.00294 0.00150 -0.00144 3.13700 D84 -0.01348 0.00001 -0.00388 0.00238 -0.00150 -0.01498 D85 -0.00514 0.00003 -0.00067 0.00046 -0.00022 -0.00535 D86 3.12612 0.00003 -0.00161 0.00134 -0.00027 3.12585 D87 -0.02443 0.00001 0.00188 0.00018 0.00207 -0.02236 D88 3.12785 0.00000 0.00286 -0.00074 0.00212 3.12998 D89 3.12366 0.00001 -0.00078 0.00204 0.00126 3.12493 D90 -0.00724 0.00001 0.00019 0.00112 0.00132 -0.00592 Item Value Threshold Converged? Maximum Force 0.001206 0.002500 YES RMS Force 0.000261 0.001667 YES Maximum Displacement 0.288296 0.010000 NO RMS Displacement 0.065454 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607641 0.000000 3 O 1.607598 2.465254 0.000000 4 O 1.624462 2.494811 2.585467 0.000000 5 O 6.953894 5.396819 7.685303 7.477922 0.000000 6 O 5.683058 4.439369 6.820570 6.260823 2.639480 7 O 4.418787 2.906407 5.059621 4.577029 3.302538 8 O 1.474267 2.662392 2.583444 2.603079 7.543653 9 O 6.461806 5.301582 7.485061 5.988891 4.254272 10 O 9.392369 8.366547 9.845013 8.583382 7.489733 11 N 6.587202 5.179942 7.174774 6.386385 3.596714 12 N 7.718513 6.600884 8.423041 7.036212 5.608598 13 C 2.636244 1.444223 3.849946 3.092506 4.532260 14 C 5.817541 4.277781 6.437631 5.953145 2.439490 15 C 3.924484 2.402725 4.822186 4.415660 3.080600 16 C 6.287326 4.774294 7.156025 6.539649 1.434499 17 C 5.173589 3.796744 6.258964 5.506832 2.397895 18 C 6.774900 5.537283 7.573218 6.301829 4.351172 19 C 8.451910 7.325490 8.930310 7.781218 6.307277 20 C 7.320708 5.947447 7.647551 7.103073 4.475816 21 C 8.197315 6.950096 8.489829 7.759683 5.724394 22 H 2.157059 3.313230 3.114209 0.972212 8.261468 23 H 2.171873 2.530771 0.972476 2.782091 7.466700 24 H 7.895620 6.338592 8.632788 8.356699 0.967118 25 H 6.205330 4.860260 7.182864 6.907960 2.043770 26 H 8.079441 7.083474 8.893285 7.252668 6.282675 27 H 2.869696 2.083890 4.233704 3.544057 4.800746 28 H 2.909619 2.082790 4.220433 2.750874 5.010673 29 H 6.290207 4.708821 6.691704 6.597821 2.381506 30 H 4.120011 2.586484 4.788310 4.949215 2.966258 31 H 7.088816 5.643123 8.043840 7.164812 2.092237 32 H 5.232892 4.043902 6.475667 5.278548 3.294596 33 H 7.357987 5.930248 7.516690 7.345601 4.334973 34 H 8.905127 7.685887 9.036036 8.486755 6.502033 6 7 8 9 10 6 O 0.000000 7 O 3.611943 0.000000 8 O 5.845864 5.458934 0.000000 9 O 4.335682 3.112616 7.298952 0.000000 10 O 8.609497 6.041724 10.623717 4.572373 0.000000 11 N 4.835969 2.343646 7.678743 2.308106 4.062380 12 N 6.402239 4.194818 8.814014 2.286105 2.287621 13 C 3.226714 2.407205 3.278722 4.239764 7.904711 14 C 3.653754 1.416388 6.789830 2.794235 5.519551 15 C 2.480315 1.433427 4.642500 3.676730 7.310266 16 C 2.470618 2.400329 6.975850 2.844290 6.437650 17 C 1.403370 2.354717 5.662443 3.108162 7.283255 18 C 5.033470 3.009487 7.791196 1.220285 3.594750 19 C 7.470374 4.875417 9.668855 3.619611 1.218248 20 C 6.068099 3.243987 8.539593 3.550798 3.576160 21 C 7.241795 4.391497 9.470690 4.071378 2.395768 22 H 6.830185 5.462644 2.627776 6.615630 9.259564 23 H 6.916854 4.670020 3.414438 7.172050 9.161219 24 H 3.305045 4.084540 8.484765 4.533981 7.507402 25 H 0.975118 3.817831 6.417090 4.811570 8.830651 26 H 6.794516 4.888456 9.103907 2.473272 2.485466 27 H 2.933162 3.343663 2.982484 4.871141 8.839310 28 H 3.725625 2.591452 3.629896 3.671761 7.308203 29 H 4.177331 2.072648 7.289268 3.830894 5.926393 30 H 2.633747 2.088956 4.744992 4.655770 8.074532 31 H 3.006558 3.200972 7.755462 2.444696 6.062260 32 H 2.031356 2.749475 5.693095 2.506985 6.973240 33 H 6.173950 3.340397 8.584455 4.386334 4.508700 34 H 8.182033 5.228533 10.232461 5.153050 2.701633 11 12 13 14 15 11 N 0.000000 12 N 2.337520 0.000000 13 C 4.555813 5.901177 0.000000 14 C 1.462490 3.688448 3.615659 0.000000 15 C 3.526355 5.289591 1.509263 2.317574 0.000000 16 C 2.571195 4.389145 3.750497 1.555035 2.400758 17 C 3.530618 5.090844 2.547570 2.435790 1.544326 18 C 1.403647 1.381767 4.714809 2.469924 3.984499 19 C 2.846982 1.413263 6.835718 4.303939 6.149441 20 C 1.384661 2.678540 5.590970 2.460124 4.575283 21 C 2.408863 2.387983 6.621933 3.722314 5.755895 22 H 7.226000 7.718015 3.787689 6.817163 5.202217 23 H 6.639670 7.882290 3.934193 6.010421 4.701661 24 H 3.881534 5.727924 5.433678 3.003431 3.994433 25 H 4.922441 6.707813 3.819194 3.641355 2.804222 26 H 3.243912 1.014528 6.301014 4.488157 5.850878 27 H 5.423569 6.748180 1.095378 4.388187 2.134647 28 H 4.376238 5.305542 1.095075 3.756533 2.145989 29 H 2.051411 4.387332 4.280942 1.097229 2.895922 30 H 4.150135 6.150066 2.145117 2.769823 1.100754 31 H 2.658438 3.992074 4.511063 2.220072 3.321926 32 H 3.639625 4.705310 2.655048 2.921580 2.166602 33 H 2.082866 3.760545 5.736733 2.573591 4.616932 34 H 3.390816 3.377913 7.494970 4.584575 6.621089 16 17 18 19 20 16 C 0.000000 17 C 1.545770 0.000000 18 C 3.059266 3.714543 0.000000 19 C 5.263820 6.139754 2.520790 0.000000 20 C 3.742564 4.800451 2.424031 2.431403 0.000000 21 C 4.910838 5.935499 2.851153 1.457672 1.348476 22 H 7.302082 6.174967 7.025058 8.515431 7.985619 23 H 6.911174 6.197907 7.113255 8.267404 6.973127 24 H 1.974266 3.147580 4.579181 6.373188 4.663517 25 H 2.422833 1.909160 5.340188 7.659796 6.037884 26 H 4.993507 5.533705 2.029952 2.072251 3.692906 27 H 4.176060 2.740765 5.515053 7.770317 6.536962 28 H 3.963481 2.840418 4.235670 6.321837 5.455210 29 H 2.151715 3.180582 3.335122 4.719238 2.476423 30 H 2.813803 2.175954 4.850357 6.884309 5.026571 31 H 1.090343 2.204663 2.769981 4.964592 3.862891 32 H 2.160069 1.091956 3.401171 5.911797 5.000513 33 H 3.914234 5.008539 3.364572 3.434638 1.084862 34 H 5.827931 6.897396 3.932853 2.188735 2.125889 21 22 23 24 25 21 C 0.000000 22 H 8.595067 0.000000 23 H 7.762052 3.483150 0.000000 24 H 5.817507 9.134147 8.386985 0.000000 25 H 7.276392 7.540625 7.226931 2.687746 0.000000 26 H 3.309143 7.835498 8.408376 6.381618 7.200448 27 H 7.599411 4.033764 4.537765 5.690411 3.613117 28 H 6.322549 3.384094 4.243373 5.830816 4.441696 29 H 3.823380 7.507363 6.202786 2.879645 3.920190 30 H 6.297304 5.747560 4.696692 3.932621 2.635553 31 H 4.838139 7.875251 7.792180 2.162397 3.053917 32 H 5.967915 5.851623 6.440858 3.893576 2.780739 33 H 2.131357 8.275471 6.811477 4.553031 6.001426 34 H 1.081815 9.337913 8.240765 6.559056 8.151173 26 27 28 29 30 26 H 0.000000 27 H 7.078407 0.000000 28 H 5.574563 1.794235 0.000000 29 H 5.282929 5.030269 4.604299 0.000000 30 H 6.793753 2.514789 3.052475 2.951295 0.000000 31 H 4.475604 4.897563 4.516014 2.880550 3.865296 32 H 4.966795 2.833338 2.529449 3.870762 3.058413 33 H 4.774340 6.670351 5.795195 2.124424 4.832932 34 H 4.221416 8.499467 7.243222 4.490455 7.065903 31 32 33 34 31 H 0.000000 32 H 2.374462 0.000000 33 H 4.245390 5.419836 0.000000 34 H 5.801844 6.996993 2.489795 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.060853 -1.091956 0.032165 2 8 0 -2.759479 -0.275301 0.505461 3 8 0 -4.449097 -1.827019 1.408145 4 8 0 -3.388341 -2.227081 -0.915514 5 8 0 1.164934 3.401920 0.955676 6 8 0 -0.771330 3.460011 -0.837189 7 8 0 0.085748 0.293405 0.674156 8 8 0 -5.182376 -0.368532 -0.594179 9 8 0 1.991349 0.256228 -1.786674 10 8 0 5.167297 -2.763331 -0.481982 11 7 0 2.409394 0.061779 0.474915 12 7 0 3.575444 -1.234040 -1.082384 13 6 0 -2.026959 0.511818 -0.458717 14 6 0 1.319961 0.970610 0.829936 15 6 0 -0.908419 1.235261 0.250771 16 6 0 1.230467 2.303981 0.034796 17 6 0 -0.144723 2.216080 -0.665583 18 6 0 2.603227 -0.274536 -0.873991 19 6 0 4.347414 -1.934638 -0.128164 20 6 0 3.099177 -0.600659 1.476244 21 6 0 4.034332 -1.543183 1.240613 22 1 0 -4.020435 -2.498956 -1.602345 23 1 0 -3.674574 -2.213040 1.851779 24 1 0 1.995565 3.895768 0.917159 25 1 0 -0.504474 3.992221 -0.064922 26 1 0 3.735012 -1.477291 -2.054307 27 1 0 -2.697085 1.248908 -0.914219 28 1 0 -1.615510 -0.147354 -1.230333 29 1 0 1.483684 1.231661 1.883007 30 1 0 -1.313333 1.779967 1.117373 31 1 0 2.049316 2.432094 -0.673668 32 1 0 -0.009012 1.761069 -1.648902 33 1 0 2.831375 -0.297131 2.482761 34 1 0 4.561904 -2.033549 2.047788 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4014234 0.1476758 0.1217475 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1971.2341399919 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73084578 A.U. after 13 cycles Convg = 0.3717D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001183364 RMS 0.000248734 Step number 16 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 8.64D-01 RLast= 2.99D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00184 0.00233 0.00306 0.00585 0.01337 Eigenvalues --- 0.01579 0.02027 0.02463 0.02476 0.02610 Eigenvalues --- 0.02667 0.02676 0.02753 0.02811 0.02856 Eigenvalues --- 0.03219 0.03613 0.03825 0.04294 0.04584 Eigenvalues --- 0.04942 0.05069 0.05226 0.05401 0.05508 Eigenvalues --- 0.05726 0.05843 0.05957 0.06097 0.06707 Eigenvalues --- 0.07037 0.07960 0.08754 0.10479 0.11563 Eigenvalues --- 0.13738 0.13957 0.14157 0.14406 0.14664 Eigenvalues --- 0.15706 0.15983 0.16001 0.16012 0.16037 Eigenvalues --- 0.16273 0.17027 0.17670 0.18800 0.19780 Eigenvalues --- 0.20035 0.21440 0.22052 0.22122 0.22409 Eigenvalues --- 0.23022 0.23434 0.24526 0.25022 0.25464 Eigenvalues --- 0.25603 0.27605 0.28018 0.29419 0.33629 Eigenvalues --- 0.33874 0.34013 0.34238 0.34271 0.34907 Eigenvalues --- 0.36312 0.37556 0.39093 0.40796 0.41793 Eigenvalues --- 0.44951 0.45465 0.48445 0.48834 0.51027 Eigenvalues --- 0.51353 0.51488 0.52278 0.54372 0.57682 Eigenvalues --- 0.60831 0.61062 0.65151 0.67108 0.77082 Eigenvalues --- 0.80128 0.93811 0.94195 0.96047 0.99809 Eigenvalues --- 1.030641000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.466 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.77120 0.22880 Cosine: 0.661 > 0.500 Length: 1.514 GDIIS step was calculated using 2 of the last 16 vectors. Iteration 1 RMS(Cart)= 0.01542091 RMS(Int)= 0.00006292 Iteration 2 RMS(Cart)= 0.00013547 RMS(Int)= 0.00001969 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001969 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03800 -0.00041 -0.00081 0.00100 0.00020 3.03820 R2 3.03792 0.00028 -0.00038 0.00146 0.00108 3.03900 R3 3.06979 0.00118 0.00014 0.00187 0.00201 3.07180 R4 2.78596 -0.00058 -0.00000 -0.00031 -0.00031 2.78565 R5 2.72919 0.00027 0.00001 0.00091 0.00092 2.73010 R6 1.83771 -0.00071 0.00006 -0.00043 -0.00037 1.83735 R7 1.83721 -0.00056 0.00022 -0.00052 -0.00030 1.83691 R8 2.71081 0.00000 -0.00050 0.00044 -0.00005 2.71076 R9 1.82759 0.00006 0.00011 -0.00001 0.00011 1.82770 R10 2.65199 -0.00020 -0.00002 0.00029 0.00027 2.65225 R11 1.84271 0.00004 -0.00026 0.00020 -0.00005 1.84265 R12 2.67659 0.00009 -0.00091 0.00044 -0.00046 2.67613 R13 2.70879 0.00025 0.00043 0.00052 0.00097 2.70975 R14 2.30600 0.00028 -0.00007 0.00038 0.00031 2.30631 R15 2.30215 0.00014 -0.00008 0.00022 0.00014 2.30230 R16 2.76371 0.00050 0.00145 -0.00013 0.00132 2.76503 R17 2.65251 0.00043 0.00006 0.00014 0.00020 2.65271 R18 2.61663 -0.00021 0.00028 -0.00056 -0.00027 2.61636 R19 2.61116 -0.00082 0.00012 -0.00112 -0.00100 2.61016 R20 2.67068 -0.00019 0.00010 0.00012 0.00022 2.67090 R21 1.91718 -0.00016 0.00028 -0.00040 -0.00013 1.91705 R22 2.85209 0.00005 0.00030 0.00005 0.00035 2.85244 R23 2.06997 -0.00003 0.00002 -0.00007 -0.00005 2.06991 R24 2.06939 -0.00001 0.00001 -0.00007 -0.00006 2.06933 R25 2.93859 -0.00011 -0.00057 -0.00030 -0.00088 2.93771 R26 2.07346 -0.00005 -0.00013 -0.00004 -0.00016 2.07330 R27 2.91835 -0.00004 0.00022 -0.00003 0.00020 2.91855 R28 2.08012 -0.00000 -0.00028 0.00000 -0.00027 2.07985 R29 2.92108 0.00061 0.00034 0.00056 0.00087 2.92195 R30 2.06045 -0.00039 0.00016 -0.00031 -0.00014 2.06031 R31 2.06350 0.00012 -0.00009 0.00016 0.00007 2.06357 R32 2.75460 -0.00095 0.00006 -0.00121 -0.00115 2.75345 R33 2.54825 0.00010 -0.00004 0.00031 0.00028 2.54853 R34 2.05009 -0.00014 0.00025 -0.00036 -0.00011 2.04998 R35 2.04433 -0.00012 0.00030 -0.00041 -0.00011 2.04423 A1 1.74750 -0.00002 0.00012 -0.00033 -0.00020 1.74729 A2 1.76358 0.00020 -0.00008 0.00058 0.00050 1.76408 A3 2.08474 -0.00007 -0.00003 -0.00005 -0.00007 2.08467 A4 1.85438 -0.00024 -0.00038 -0.00053 -0.00091 1.85347 A5 1.98700 0.00011 0.00027 0.00029 0.00057 1.98757 A6 1.99322 -0.00000 0.00002 -0.00004 -0.00002 1.99321 A7 2.08391 -0.00020 0.00044 -0.00157 -0.00113 2.08278 A8 1.96018 -0.00033 -0.00036 -0.00107 -0.00143 1.95875 A9 1.91599 -0.00031 -0.00035 -0.00104 -0.00139 1.91460 A10 1.90290 -0.00005 0.00019 -0.00015 0.00004 1.90294 A11 1.83874 0.00006 0.00119 -0.00082 0.00037 1.83910 A12 1.89936 0.00013 0.00319 0.00038 0.00374 1.90310 A13 2.07721 0.00096 0.00044 0.00023 0.00067 2.07789 A14 2.08615 -0.00068 -0.00031 -0.00038 -0.00069 2.08545 A15 2.10777 -0.00030 -0.00021 -0.00027 -0.00049 2.10728 A16 2.24816 0.00018 0.00034 -0.00012 0.00023 2.24838 A17 2.00605 -0.00004 -0.00020 0.00039 0.00019 2.00624 A18 2.02869 -0.00014 -0.00013 -0.00027 -0.00040 2.02829 A19 1.90002 -0.00007 0.00008 -0.00041 -0.00033 1.89969 A20 1.91141 0.00003 -0.00035 -0.00009 -0.00044 1.91097 A21 1.91019 -0.00005 0.00017 -0.00026 -0.00009 1.91011 A22 1.90322 -0.00004 0.00032 -0.00025 0.00007 1.90329 A23 1.91911 0.00018 -0.00027 0.00104 0.00077 1.91988 A24 1.91974 -0.00006 0.00004 -0.00004 0.00001 1.91974 A25 1.90211 -0.00048 0.00045 -0.00109 -0.00066 1.90146 A26 1.87924 0.00004 0.00064 0.00022 0.00093 1.88017 A27 1.92766 0.00021 0.00002 0.00017 0.00017 1.92783 A28 2.03934 0.00068 -0.00011 0.00055 0.00041 2.03975 A29 1.84385 0.00001 -0.00121 0.00157 0.00037 1.84423 A30 1.87061 -0.00045 0.00017 -0.00142 -0.00125 1.86935 A31 1.91548 0.00018 -0.00056 0.00030 -0.00030 1.91519 A32 1.82306 0.00002 0.00265 -0.00080 0.00194 1.82499 A33 1.92596 -0.00019 -0.00079 -0.00060 -0.00142 1.92454 A34 1.97359 -0.00006 -0.00129 0.00072 -0.00063 1.97296 A35 1.91205 -0.00000 0.00024 0.00006 0.00032 1.91237 A36 1.91216 0.00005 -0.00019 0.00026 0.00008 1.91224 A37 1.90780 -0.00041 0.00045 -0.00235 -0.00190 1.90590 A38 1.86894 0.00041 -0.00114 0.00267 0.00153 1.87047 A39 1.94067 0.00008 0.00006 0.00021 0.00029 1.94095 A40 1.80711 -0.00000 0.00100 -0.00080 0.00024 1.80735 A41 1.97118 0.00016 -0.00016 0.00036 0.00018 1.97136 A42 1.96103 -0.00023 -0.00022 -0.00010 -0.00033 1.96070 A43 1.99842 -0.00012 -0.00187 0.00134 -0.00057 1.99785 A44 1.98475 0.00013 0.00029 0.00017 0.00044 1.98519 A45 1.89097 -0.00012 0.00030 -0.00137 -0.00106 1.88991 A46 1.77952 -0.00003 0.00088 -0.00018 0.00078 1.78029 A47 1.90832 0.00010 0.00073 -0.00040 0.00032 1.90864 A48 1.89773 0.00005 -0.00025 0.00050 0.00024 1.89797 A49 2.14754 0.00029 0.00017 -0.00040 -0.00023 2.14731 A50 2.14365 -0.00026 -0.00004 0.00022 0.00018 2.14383 A51 1.99158 -0.00003 -0.00009 0.00018 0.00009 1.99167 A52 2.10451 -0.00021 0.00000 -0.00046 -0.00046 2.10405 A53 2.21423 0.00012 0.00030 0.00019 0.00049 2.21472 A54 1.96445 0.00009 -0.00030 0.00027 -0.00004 1.96441 A55 2.15735 0.00006 0.00016 0.00011 0.00027 2.15762 A56 1.99776 -0.00002 -0.00037 0.00063 0.00026 1.99802 A57 2.12806 -0.00003 0.00021 -0.00074 -0.00053 2.12753 A58 2.09524 -0.00000 0.00010 -0.00019 -0.00010 2.09515 A59 2.06480 0.00008 -0.00004 0.00049 0.00045 2.06525 A60 2.12309 -0.00008 -0.00005 -0.00030 -0.00035 2.12274 D1 3.09769 -0.00028 0.00406 -0.00434 -0.00028 3.09741 D2 1.19646 -0.00007 0.00445 -0.00384 0.00061 1.19707 D3 -1.00525 -0.00020 0.00450 -0.00425 0.00025 -1.00500 D4 -0.78521 -0.00001 -0.00156 0.00259 0.00103 -0.78418 D5 1.04318 0.00014 -0.00170 0.00296 0.00127 1.04445 D6 -3.03106 0.00003 -0.00177 0.00271 0.00094 -3.03012 D7 -2.64385 0.00001 -0.00173 0.00367 0.00194 -2.64190 D8 1.82263 0.00003 -0.00173 0.00397 0.00224 1.82487 D9 -0.38256 0.00007 -0.00181 0.00402 0.00221 -0.38035 D10 3.08499 -0.00020 0.00124 -0.00483 -0.00359 3.08139 D11 1.00558 -0.00013 0.00101 -0.00423 -0.00323 1.00236 D12 -1.10019 -0.00005 0.00107 -0.00397 -0.00290 -1.10310 D13 1.91490 0.00023 -0.02002 0.02509 0.00504 1.91994 D14 -2.42150 0.00023 -0.01922 0.02439 0.00519 -2.41630 D15 -0.27315 0.00026 -0.02019 0.02618 0.00598 -0.26717 D16 1.45916 0.00017 0.00973 -0.00640 0.00336 1.46252 D17 -0.57722 0.00020 0.00971 -0.00725 0.00243 -0.57479 D18 -2.68929 0.00014 0.00963 -0.00703 0.00260 -2.68669 D19 -2.56085 -0.00026 0.01395 0.00366 0.01760 -2.54325 D20 -0.33296 0.00028 0.01456 0.00377 0.01831 -0.31465 D21 1.70415 -0.00012 0.01515 0.00230 0.01744 1.72158 D22 2.73340 -0.00020 -0.01535 -0.00030 -0.01563 2.71776 D23 0.61266 -0.00023 -0.01506 -0.00085 -0.01586 0.59680 D24 -1.44101 -0.00021 -0.01592 -0.00042 -0.01633 -1.45734 D25 1.25388 -0.00017 -0.00532 -0.00182 -0.00711 1.24677 D26 -0.88016 -0.00031 -0.00647 -0.00163 -0.00812 -0.88827 D27 -2.95788 -0.00016 -0.00573 -0.00131 -0.00704 -2.96492 D28 -1.72278 -0.00004 -0.00478 0.00108 -0.00367 -1.72645 D29 2.42637 -0.00019 -0.00593 0.00128 -0.00468 2.42170 D30 0.34865 -0.00004 -0.00519 0.00159 -0.00360 0.34505 D31 0.13108 -0.00014 -0.00109 0.00271 0.00162 0.13271 D32 -3.04047 0.00023 0.00059 0.00251 0.00310 -3.03736 D33 3.10564 -0.00030 -0.00164 -0.00024 -0.00188 3.10376 D34 -0.06591 0.00007 0.00004 -0.00044 -0.00040 -0.06631 D35 3.03508 0.00001 -0.00005 -0.00220 -0.00224 3.03284 D36 -0.11182 -0.00008 -0.00022 -0.00362 -0.00384 -0.11566 D37 0.06138 0.00002 0.00044 0.00071 0.00115 0.06252 D38 -3.08553 -0.00007 0.00027 -0.00072 -0.00045 -3.08598 D39 -3.13044 0.00028 0.00120 0.00012 0.00131 -3.12913 D40 0.04103 -0.00010 -0.00048 0.00033 -0.00016 0.04088 D41 -0.01564 0.00028 0.00187 0.00004 0.00192 -0.01372 D42 -3.12735 -0.00010 0.00019 0.00026 0.00045 -3.12691 D43 3.13492 0.00002 0.00019 -0.00007 0.00012 3.13503 D44 -0.00597 0.00006 0.00045 -0.00039 0.00006 -0.00591 D45 0.02041 0.00002 -0.00049 -0.00001 -0.00050 0.01991 D46 -3.12047 0.00005 -0.00023 -0.00032 -0.00056 -3.12103 D47 1.21197 -0.00006 -0.00008 0.00274 0.00263 1.21461 D48 -3.04344 0.00005 0.00207 0.00238 0.00447 -3.03897 D49 -0.90519 0.00007 0.00111 0.00326 0.00437 -0.90081 D50 -2.98669 -0.00008 -0.00026 0.00224 0.00195 -2.98474 D51 -0.95892 0.00002 0.00188 0.00188 0.00379 -0.95513 D52 1.17933 0.00004 0.00092 0.00276 0.00369 1.18302 D53 -0.88052 -0.00007 -0.00018 0.00268 0.00248 -0.87804 D54 1.14725 0.00004 0.00197 0.00232 0.00432 1.15157 D55 -2.99768 0.00006 0.00101 0.00320 0.00422 -2.99346 D56 1.90665 0.00013 -0.00863 -0.00357 -0.01219 1.89447 D57 -0.08060 -0.00016 -0.00801 -0.00524 -0.01325 -0.09385 D58 -2.20624 0.00004 -0.00831 -0.00480 -0.01311 -2.21935 D59 -2.23065 -0.00000 -0.00758 -0.00444 -0.01201 -2.24267 D60 2.06528 -0.00030 -0.00696 -0.00611 -0.01308 2.05220 D61 -0.06036 -0.00010 -0.00727 -0.00567 -0.01294 -0.07330 D62 -0.16736 0.00010 -0.00907 -0.00313 -0.01221 -0.17957 D63 -2.15462 -0.00019 -0.00846 -0.00480 -0.01328 -2.16789 D64 2.00293 0.00001 -0.00876 -0.00436 -0.01313 1.98980 D65 -2.78169 0.00011 0.00978 -0.00339 0.00639 -2.77530 D66 -0.63048 0.00019 0.00971 -0.00256 0.00714 -0.62334 D67 1.37622 0.00027 0.01015 -0.00223 0.00792 1.38414 D68 1.41961 -0.00009 0.00949 -0.00363 0.00585 1.42547 D69 -2.71236 -0.00001 0.00941 -0.00280 0.00661 -2.70575 D70 -0.70566 0.00008 0.00985 -0.00248 0.00738 -0.69828 D71 -0.71858 -0.00008 0.01021 -0.00440 0.00582 -0.71276 D72 1.43263 -0.00000 0.01013 -0.00357 0.00658 1.43921 D73 -2.84385 0.00008 0.01057 -0.00324 0.00735 -2.83650 D74 0.56641 0.00023 -0.00301 0.00823 0.00522 0.57163 D75 -1.59404 0.00033 -0.00147 0.00662 0.00516 -1.58888 D76 2.67469 0.00020 -0.00261 0.00695 0.00433 2.67902 D77 2.58149 -0.00006 -0.00251 0.00632 0.00383 2.58532 D78 0.42104 0.00003 -0.00097 0.00471 0.00376 0.42481 D79 -1.59342 -0.00010 -0.00212 0.00505 0.00294 -1.59048 D80 -1.56927 0.00000 -0.00218 0.00619 0.00402 -1.56525 D81 2.55346 0.00009 -0.00064 0.00459 0.00396 2.55742 D82 0.53900 -0.00003 -0.00179 0.00492 0.00313 0.54213 D83 3.13700 0.00007 0.00033 0.00024 0.00057 3.13757 D84 -0.01498 0.00007 0.00034 0.00079 0.00114 -0.01384 D85 -0.00535 0.00003 0.00005 0.00058 0.00063 -0.00473 D86 3.12585 0.00004 0.00006 0.00113 0.00120 3.12704 D87 -0.02236 -0.00008 -0.00047 -0.00079 -0.00127 -0.02363 D88 3.12998 -0.00008 -0.00049 -0.00138 -0.00186 3.12811 D89 3.12493 0.00001 -0.00029 0.00073 0.00044 3.12537 D90 -0.00592 0.00000 -0.00030 0.00015 -0.00015 -0.00607 Item Value Threshold Converged? Maximum Force 0.001183 0.002500 YES RMS Force 0.000249 0.001667 YES Maximum Displacement 0.070939 0.010000 NO RMS Displacement 0.015450 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607745 0.000000 3 O 1.608170 2.465562 0.000000 4 O 1.625528 2.496235 2.585894 0.000000 5 O 6.953250 5.396080 7.684708 7.478761 0.000000 6 O 5.681660 4.438977 6.818712 6.264917 2.644319 7 O 4.421331 2.908066 5.063256 4.582176 3.294895 8 O 1.474100 2.662284 2.584272 2.603842 7.542767 9 O 6.422572 5.269580 7.455122 5.948203 4.265696 10 O 9.362676 8.346134 9.828511 8.541071 7.499308 11 N 6.580005 5.175749 7.176374 6.373842 3.600446 12 N 7.685033 6.575862 8.401052 6.994217 5.618707 13 C 2.635880 1.444707 3.850421 3.093406 4.532731 14 C 5.820321 4.281611 6.444969 5.953876 2.437440 15 C 3.924318 2.402987 4.823044 4.418250 3.079535 16 C 6.287735 4.775614 7.158925 6.541808 1.434471 17 C 5.172463 3.796661 6.259137 5.509835 2.399603 18 C 6.747253 5.515720 7.555396 6.269272 4.360490 19 C 8.427857 7.308853 8.918644 7.746153 6.315680 20 C 7.322069 5.951212 7.659708 7.095424 4.477520 21 C 8.190686 6.947540 8.495630 7.741987 5.728947 22 H 2.156954 3.313380 3.114702 0.972053 8.261006 23 H 2.171301 2.529414 0.972282 2.781559 7.464454 24 H 7.895165 6.338478 8.633473 8.358089 0.967175 25 H 6.207141 4.862695 7.184123 6.913718 2.048749 26 H 8.035197 7.050419 8.860863 7.199698 6.294764 27 H 2.867257 2.083973 4.232900 3.542328 4.804757 28 H 2.910199 2.083124 4.220951 2.752292 5.010087 29 H 6.304368 4.723529 6.710483 6.606353 2.378509 30 H 4.117822 2.584917 4.786654 4.949741 2.968574 31 H 7.089548 5.645158 8.047967 7.168314 2.092356 32 H 5.230299 4.043115 6.475478 5.281243 3.296904 33 H 7.374818 5.947412 7.544457 7.352519 4.331982 34 H 8.905233 7.688951 9.049780 8.474352 6.504535 6 7 8 9 10 6 O 0.000000 7 O 3.612561 0.000000 8 O 5.841492 5.459642 0.000000 9 O 4.324038 3.107318 7.252514 0.000000 10 O 8.601880 6.039131 10.587722 4.571989 0.000000 11 N 4.832865 2.343474 7.667886 2.308198 4.062369 12 N 6.393162 4.191021 8.774163 2.285884 2.287489 13 C 3.229099 2.407519 3.277649 4.200844 7.875796 14 C 3.655268 1.416147 6.790528 2.795474 5.519955 15 C 2.480063 1.433938 4.640398 3.657205 7.300553 16 C 2.471482 2.400565 6.973473 2.852457 6.440458 17 C 1.403511 2.356958 5.657967 3.094822 7.273748 18 C 5.025426 3.006258 7.757918 1.220448 3.594260 19 C 7.463899 4.873216 9.639416 3.619604 1.218322 20 C 6.067277 3.245041 8.538096 3.550549 3.575997 21 C 7.239192 4.391700 9.460425 4.071286 2.395569 22 H 6.832105 5.466604 2.626984 6.569625 9.210165 23 H 6.914693 4.673043 3.414239 7.147186 9.150271 24 H 3.305802 4.079988 8.482774 4.554861 7.526439 25 H 0.975090 3.817353 6.417069 4.806593 8.830400 26 H 6.783268 4.883927 9.051594 2.473156 2.484755 27 H 2.935435 3.343958 2.978953 4.827290 8.806536 28 H 3.732202 2.591248 3.630622 3.624426 7.265021 29 H 4.185000 2.072493 7.303362 3.832933 5.926778 30 H 2.631398 2.088285 4.741410 4.643226 8.075794 31 H 3.005408 3.205598 7.751788 2.467880 6.068583 32 H 2.030748 2.756089 5.685253 2.485449 6.955738 33 H 6.177011 3.344245 8.599677 4.386347 4.508274 34 H 8.180479 5.229517 10.229473 5.152913 2.701945 11 12 13 14 15 11 N 0.000000 12 N 2.337236 0.000000 13 C 4.543271 5.868520 0.000000 14 C 1.463189 3.688909 3.614530 0.000000 15 C 3.523832 5.276362 1.509449 2.320893 0.000000 16 C 2.571703 4.393388 3.749869 1.554567 2.401952 17 C 3.525235 5.079982 2.547283 2.436015 1.544429 18 C 1.403754 1.381237 4.685627 2.471112 3.971976 19 C 2.846941 1.413377 6.810339 4.304313 6.141250 20 C 1.384516 2.677886 5.584517 2.460115 4.577579 21 C 2.409036 2.387539 6.608977 3.722653 5.754940 22 H 7.210028 7.669885 3.786728 6.815716 5.202897 23 H 6.643502 7.865492 3.933212 6.017778 4.701849 24 H 3.890190 5.747817 5.433575 3.003692 3.993807 25 H 4.923677 6.705693 3.824063 3.644463 2.805742 26 H 3.243679 1.014462 6.261361 4.488825 5.833974 27 H 5.410261 6.711639 1.095350 4.387739 2.134841 28 H 4.353748 5.260202 1.095042 3.749475 2.146683 29 H 2.052227 4.388057 4.290021 1.097143 2.907518 30 H 4.157574 6.146348 2.145403 2.780399 1.100609 31 H 2.659450 4.003265 4.510168 2.219724 3.323761 32 H 3.629271 4.686757 2.652273 2.920460 2.166958 33 H 2.082860 3.759870 5.742302 2.573499 4.626720 34 H 3.390720 3.377660 7.486408 4.584419 6.622802 16 17 18 19 20 16 C 0.000000 17 C 1.546231 0.000000 18 C 3.064373 3.704459 0.000000 19 C 5.266255 6.131174 2.520554 0.000000 20 C 3.741081 4.797063 2.423662 2.430927 0.000000 21 C 4.910819 5.930356 2.850905 1.457063 1.348623 22 H 7.301944 6.175553 6.987722 8.474540 7.974633 23 H 6.914046 6.198116 7.099594 8.260425 6.987398 24 H 1.974312 3.147655 4.596992 6.390173 4.668897 25 H 2.423370 1.909516 5.338214 7.660020 6.041459 26 H 4.999240 5.521319 2.029544 2.072054 3.692192 27 H 4.175255 2.738700 5.482911 7.742068 6.530528 28 H 3.961612 2.842662 4.195884 6.282713 5.436416 29 H 2.150294 3.185530 3.336658 4.719472 2.475991 30 H 2.818596 2.175994 4.846662 6.887015 5.040726 31 H 1.090268 2.204785 2.783171 4.970031 3.858723 32 H 2.160675 1.091993 3.384172 5.895759 4.991659 33 H 3.910493 5.008942 3.364417 3.433894 1.084803 34 H 5.826470 6.893193 3.932560 2.188426 2.125770 21 22 23 24 25 21 C 0.000000 22 H 8.573097 0.000000 23 H 7.771101 3.483309 0.000000 24 H 5.827627 9.133764 8.386879 0.000000 25 H 7.279303 7.544438 7.227261 2.687002 0.000000 26 H 3.308449 7.774763 8.382400 6.404797 7.196806 27 H 7.585513 4.029367 4.535833 5.692308 3.620029 28 H 6.295875 3.384390 4.241896 5.829822 4.448480 29 H 3.823271 7.514219 6.219966 2.876078 3.929779 30 H 6.308411 5.746267 4.694350 3.935265 2.636945 31 H 4.836888 7.875944 7.797261 2.161991 3.051108 32 H 5.956188 5.851245 6.441770 3.894541 2.780090 33 H 2.131130 8.279845 6.840194 4.550218 6.007591 34 H 1.081759 9.321477 8.257570 6.565898 8.154849 26 27 28 29 30 26 H 0.000000 27 H 7.032982 0.000000 28 H 5.522460 1.794188 0.000000 29 H 5.283951 5.042305 4.604559 0.000000 30 H 6.785342 2.516642 3.052795 2.974288 0.000000 31 H 4.490880 4.894335 4.514787 2.874941 3.869545 32 H 4.946284 2.824977 2.530996 3.872738 3.057845 33 H 4.773620 6.677246 5.788279 2.123064 4.855585 34 H 4.220931 8.490451 7.220338 4.489413 7.080388 31 32 33 34 31 H 0.000000 32 H 2.375518 0.000000 33 H 4.235985 5.415597 0.000000 34 H 5.797542 6.986318 2.489070 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.051889 -1.092448 0.035405 2 8 0 -2.754541 -0.269536 0.509273 3 8 0 -4.451324 -1.810455 1.417841 4 8 0 -3.371513 -2.241066 -0.892014 5 8 0 1.164781 3.413661 0.945912 6 8 0 -0.768033 3.457174 -0.858183 7 8 0 0.089346 0.309468 0.693410 8 8 0 -5.167818 -0.377302 -0.609762 9 8 0 1.962665 0.235010 -1.784605 10 8 0 5.142653 -2.781044 -0.482998 11 7 0 2.410030 0.068577 0.473700 12 7 0 3.549855 -1.252227 -1.081597 13 6 0 -2.014751 0.505172 -0.460117 14 6 0 1.326610 0.984249 0.832407 15 6 0 -0.904974 1.242380 0.249358 16 6 0 1.234291 2.312238 0.029536 17 6 0 -0.139528 2.215926 -0.673442 18 6 0 2.585088 -0.285989 -0.873209 19 6 0 4.331210 -1.944233 -0.128576 20 6 0 3.109472 -0.584760 1.474108 21 6 0 4.037915 -1.534101 1.238465 22 1 0 -3.998090 -2.519609 -1.581000 23 1 0 -3.679563 -2.189272 1.871949 24 1 0 1.992337 3.912389 0.902914 25 1 0 -0.502374 3.998074 -0.091599 26 1 0 3.696225 -1.508455 -2.052192 27 1 0 -2.682757 1.233421 -0.932570 28 1 0 -1.594840 -0.164463 -1.217996 29 1 0 1.501044 1.252994 1.881727 30 1 0 -1.318710 1.795338 1.106329 31 1 0 2.053932 2.439054 -0.678129 32 1 0 -0.000967 1.752970 -1.652687 33 1 0 2.856812 -0.267258 2.480166 34 1 0 4.574361 -2.015469 2.045133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3998161 0.1484013 0.1221289 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1971.9595388699 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73088045 A.U. after 11 cycles Convg = 0.7629D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000778161 RMS 0.000164267 Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.29D+00 RLast= 6.61D-02 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00183 0.00243 0.00295 0.00496 0.00886 Eigenvalues --- 0.01608 0.02038 0.02399 0.02478 0.02619 Eigenvalues --- 0.02670 0.02671 0.02754 0.02810 0.02848 Eigenvalues --- 0.03219 0.03584 0.03744 0.04284 0.04572 Eigenvalues --- 0.04799 0.04975 0.05228 0.05415 0.05508 Eigenvalues --- 0.05769 0.05852 0.05989 0.06124 0.06698 Eigenvalues --- 0.07118 0.07943 0.08886 0.10677 0.11567 Eigenvalues --- 0.13745 0.13811 0.14146 0.14399 0.14722 Eigenvalues --- 0.15718 0.15986 0.16002 0.16011 0.16041 Eigenvalues --- 0.16224 0.16986 0.17688 0.18937 0.19796 Eigenvalues --- 0.20636 0.21336 0.22044 0.22155 0.22404 Eigenvalues --- 0.23071 0.23528 0.24519 0.24998 0.25369 Eigenvalues --- 0.25628 0.27562 0.28038 0.30401 0.33634 Eigenvalues --- 0.33917 0.34017 0.34241 0.34274 0.34933 Eigenvalues --- 0.36756 0.37571 0.39047 0.40875 0.41834 Eigenvalues --- 0.44952 0.46161 0.48445 0.48907 0.51126 Eigenvalues --- 0.51336 0.51446 0.51557 0.52838 0.57445 Eigenvalues --- 0.60734 0.61164 0.61400 0.67342 0.76900 Eigenvalues --- 0.77295 0.92511 0.93985 0.95925 0.99615 Eigenvalues --- 1.019681000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.456 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.93948 -0.70436 -0.45909 0.22397 Cosine: 0.978 > 0.500 Length: 1.060 GDIIS step was calculated using 4 of the last 17 vectors. Iteration 1 RMS(Cart)= 0.01803023 RMS(Int)= 0.00039684 Iteration 2 RMS(Cart)= 0.00042827 RMS(Int)= 0.00000571 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000570 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03820 -0.00049 0.00062 0.00068 0.00130 3.03950 R2 3.03900 -0.00004 0.00122 0.00132 0.00254 3.04154 R3 3.07180 0.00059 0.00190 0.00199 0.00388 3.07568 R4 2.78565 -0.00039 -0.00033 -0.00051 -0.00084 2.78481 R5 2.73010 0.00013 0.00091 0.00093 0.00184 2.73195 R6 1.83735 -0.00050 -0.00045 -0.00077 -0.00121 1.83613 R7 1.83691 -0.00038 -0.00045 -0.00079 -0.00124 1.83567 R8 2.71076 -0.00006 0.00044 0.00050 0.00093 2.71169 R9 1.82770 0.00002 0.00004 -0.00009 -0.00005 1.82764 R10 2.65225 -0.00019 0.00005 -0.00001 0.00003 2.65229 R11 1.84265 0.00008 0.00021 0.00024 0.00045 1.84310 R12 2.67613 0.00008 0.00012 0.00075 0.00088 2.67701 R13 2.70975 0.00019 0.00079 0.00040 0.00119 2.71094 R14 2.30631 0.00008 0.00036 0.00034 0.00070 2.30701 R15 2.30230 0.00008 0.00019 0.00032 0.00051 2.30280 R16 2.76503 0.00037 0.00054 -0.00080 -0.00027 2.76476 R17 2.65271 0.00027 0.00019 0.00024 0.00043 2.65314 R18 2.61636 -0.00015 -0.00043 -0.00060 -0.00103 2.61533 R19 2.61016 -0.00053 -0.00111 -0.00153 -0.00264 2.60752 R20 2.67090 -0.00016 0.00013 -0.00004 0.00010 2.67099 R21 1.91705 -0.00010 -0.00027 -0.00050 -0.00077 1.91628 R22 2.85244 -0.00006 0.00007 -0.00026 -0.00019 2.85226 R23 2.06991 0.00000 -0.00008 0.00005 -0.00003 2.06988 R24 2.06933 -0.00002 -0.00005 -0.00016 -0.00021 2.06912 R25 2.93771 -0.00001 -0.00063 -0.00064 -0.00127 2.93643 R26 2.07330 -0.00007 -0.00013 -0.00024 -0.00037 2.07293 R27 2.91855 -0.00015 0.00009 -0.00031 -0.00023 2.91832 R28 2.07985 0.00000 -0.00008 0.00005 -0.00002 2.07983 R29 2.92195 0.00007 0.00084 -0.00006 0.00076 2.92272 R30 2.06031 -0.00019 -0.00035 -0.00031 -0.00066 2.05965 R31 2.06357 -0.00005 -0.00001 0.00013 0.00012 2.06368 R32 2.75345 -0.00065 -0.00125 -0.00184 -0.00309 2.75036 R33 2.54853 0.00006 0.00029 0.00043 0.00072 2.54924 R34 2.04998 -0.00010 -0.00023 -0.00053 -0.00076 2.04922 R35 2.04423 -0.00008 -0.00026 -0.00051 -0.00077 2.04345 A1 1.74729 0.00002 -0.00037 -0.00019 -0.00057 1.74672 A2 1.76408 0.00012 0.00070 0.00071 0.00141 1.76549 A3 2.08467 -0.00003 -0.00003 -0.00008 -0.00011 2.08456 A4 1.85347 -0.00012 -0.00072 -0.00057 -0.00129 1.85219 A5 1.98757 0.00006 0.00049 0.00038 0.00088 1.98844 A6 1.99321 -0.00004 -0.00016 -0.00027 -0.00044 1.99277 A7 2.08278 -0.00008 -0.00144 -0.00124 -0.00268 2.08010 A8 1.95875 -0.00020 -0.00128 -0.00149 -0.00278 1.95597 A9 1.91460 -0.00022 -0.00147 -0.00141 -0.00288 1.91173 A10 1.90294 -0.00008 0.00027 -0.00138 -0.00111 1.90183 A11 1.83910 -0.00001 -0.00104 -0.00112 -0.00216 1.83695 A12 1.90310 0.00007 0.00165 -0.00040 0.00130 1.90440 A13 2.07789 0.00078 0.00087 -0.00003 0.00083 2.07872 A14 2.08545 -0.00058 -0.00094 -0.00029 -0.00124 2.08421 A15 2.10728 -0.00021 -0.00037 -0.00017 -0.00054 2.10673 A16 2.24838 0.00012 0.00009 -0.00002 0.00007 2.24845 A17 2.00624 -0.00002 0.00026 0.00046 0.00073 2.00697 A18 2.02829 -0.00009 -0.00034 -0.00044 -0.00079 2.02750 A19 1.89969 0.00000 -0.00031 -0.00022 -0.00053 1.89916 A20 1.91097 0.00003 -0.00018 0.00025 0.00007 1.91104 A21 1.91011 -0.00004 -0.00022 -0.00073 -0.00095 1.90916 A22 1.90329 -0.00004 -0.00023 -0.00054 -0.00076 1.90252 A23 1.91988 0.00006 0.00099 0.00120 0.00219 1.92206 A24 1.91974 -0.00001 -0.00006 0.00003 -0.00002 1.91972 A25 1.90146 -0.00010 -0.00072 -0.00094 -0.00167 1.89978 A26 1.88017 -0.00015 0.00033 -0.00008 0.00028 1.88045 A27 1.92783 0.00012 0.00023 0.00090 0.00112 1.92895 A28 2.03975 0.00047 0.00093 0.00008 0.00101 2.04076 A29 1.84423 -0.00020 0.00060 0.00104 0.00165 1.84588 A30 1.86935 -0.00013 -0.00139 -0.00090 -0.00229 1.86706 A31 1.91519 0.00018 0.00022 0.00061 0.00082 1.91601 A32 1.82499 0.00003 0.00026 -0.00002 0.00026 1.82525 A33 1.92454 -0.00015 -0.00109 -0.00078 -0.00187 1.92267 A34 1.97296 -0.00014 -0.00002 0.00043 0.00039 1.97336 A35 1.91237 -0.00003 -0.00004 -0.00080 -0.00084 1.91153 A36 1.91224 0.00011 0.00063 0.00057 0.00121 1.91345 A37 1.90590 -0.00018 -0.00287 -0.00220 -0.00507 1.90082 A38 1.87047 -0.00000 0.00223 0.00221 0.00444 1.87491 A39 1.94095 0.00009 0.00029 0.00022 0.00051 1.94146 A40 1.80735 0.00015 -0.00033 0.00069 0.00038 1.80773 A41 1.97136 0.00005 0.00069 0.00004 0.00072 1.97209 A42 1.96070 -0.00012 -0.00005 -0.00088 -0.00093 1.95978 A43 1.99785 -0.00009 0.00134 -0.00084 0.00050 1.99835 A44 1.98519 0.00001 0.00034 -0.00174 -0.00141 1.98378 A45 1.88991 -0.00001 -0.00191 0.00026 -0.00166 1.88825 A46 1.78029 -0.00004 -0.00018 0.00142 0.00124 1.78154 A47 1.90864 0.00008 -0.00020 0.00062 0.00042 1.90906 A48 1.89797 0.00005 0.00074 0.00043 0.00117 1.89914 A49 2.14731 0.00024 -0.00023 -0.00055 -0.00079 2.14652 A50 2.14383 -0.00022 0.00013 0.00060 0.00073 2.14456 A51 1.99167 -0.00001 0.00011 0.00009 0.00020 1.99187 A52 2.10405 -0.00015 -0.00050 -0.00077 -0.00127 2.10278 A53 2.21472 0.00009 0.00038 0.00033 0.00071 2.21543 A54 1.96441 0.00006 0.00012 0.00044 0.00056 1.96498 A55 2.15762 0.00004 0.00018 -0.00000 0.00018 2.15780 A56 1.99802 -0.00004 0.00039 0.00061 0.00100 1.99902 A57 2.12753 0.00000 -0.00059 -0.00061 -0.00120 2.12633 A58 2.09515 -0.00000 -0.00014 -0.00021 -0.00035 2.09480 A59 2.06525 0.00006 0.00050 0.00075 0.00125 2.06650 A60 2.12274 -0.00006 -0.00035 -0.00054 -0.00089 2.12185 D1 3.09741 -0.00024 -0.00235 -0.01163 -0.01398 3.08343 D2 1.19707 -0.00015 -0.00168 -0.01116 -0.01284 1.18423 D3 -1.00500 -0.00017 -0.00204 -0.01134 -0.01337 -1.01837 D4 -0.78418 0.00002 0.00297 0.00368 0.00665 -0.77753 D5 1.04445 0.00012 0.00341 0.00422 0.00763 1.05207 D6 -3.03012 0.00002 0.00299 0.00369 0.00668 -3.02344 D7 -2.64190 0.00004 0.00514 0.00338 0.00853 -2.63338 D8 1.82487 0.00001 0.00550 0.00350 0.00900 1.83387 D9 -0.38035 0.00006 0.00553 0.00363 0.00916 -0.37119 D10 3.08139 -0.00014 -0.00495 -0.01119 -0.01614 3.06525 D11 1.00236 -0.00012 -0.00438 -0.01056 -0.01494 0.98741 D12 -1.10310 -0.00009 -0.00406 -0.01030 -0.01437 -1.11746 D13 1.91994 0.00020 0.01942 0.05631 0.07573 1.99567 D14 -2.41630 0.00029 0.01880 0.05717 0.07597 -2.34033 D15 -0.26717 0.00020 0.02040 0.05770 0.07810 -0.18907 D16 1.46252 0.00003 -0.01150 0.00211 -0.00938 1.45314 D17 -0.57479 0.00013 -0.01247 0.00213 -0.01034 -0.58513 D18 -2.68669 0.00007 -0.01227 0.00253 -0.00974 -2.69643 D19 -2.54325 -0.00031 0.00937 -0.00540 0.00397 -2.53929 D20 -0.31465 0.00010 0.01028 -0.00599 0.00430 -0.31036 D21 1.72158 -0.00008 0.00893 -0.00662 0.00232 1.72390 D22 2.71776 -0.00013 -0.00658 0.00216 -0.00441 2.71335 D23 0.59680 -0.00008 -0.00682 0.00134 -0.00546 0.59134 D24 -1.45734 -0.00015 -0.00718 0.00106 -0.00611 -1.46345 D25 1.24677 -0.00004 -0.00270 0.00061 -0.00207 1.24470 D26 -0.88827 -0.00010 -0.00324 0.00143 -0.00181 -0.89008 D27 -2.96492 -0.00007 -0.00247 0.00176 -0.00071 -2.96563 D28 -1.72645 0.00002 0.00035 0.00385 0.00420 -1.72224 D29 2.42170 -0.00004 -0.00019 0.00467 0.00447 2.42616 D30 0.34505 -0.00001 0.00058 0.00499 0.00556 0.35061 D31 0.13271 -0.00006 0.00222 0.00070 0.00293 0.13563 D32 -3.03736 0.00018 0.00306 0.00598 0.00904 -3.02832 D33 3.10376 -0.00016 -0.00092 -0.00259 -0.00350 3.10026 D34 -0.06631 0.00008 -0.00008 0.00270 0.00262 -0.06369 D35 3.03284 -0.00000 -0.00224 -0.00494 -0.00718 3.02566 D36 -0.11566 -0.00003 -0.00392 -0.00498 -0.00889 -0.12455 D37 0.06252 -0.00004 0.00073 -0.00167 -0.00093 0.06159 D38 -3.08598 -0.00006 -0.00094 -0.00170 -0.00264 -3.08862 D39 -3.12913 0.00017 0.00064 0.00343 0.00408 -3.12505 D40 0.04088 -0.00008 -0.00019 -0.00182 -0.00201 0.03887 D41 -0.01372 0.00018 0.00103 0.00341 0.00445 -0.00928 D42 -3.12691 -0.00008 0.00021 -0.00184 -0.00164 -3.12854 D43 3.13503 0.00000 0.00008 -0.00010 -0.00002 3.13501 D44 -0.00591 0.00003 -0.00012 -0.00022 -0.00034 -0.00624 D45 0.01991 -0.00000 -0.00033 -0.00009 -0.00041 0.01950 D46 -3.12103 0.00003 -0.00053 -0.00020 -0.00073 -3.12176 D47 1.21461 -0.00007 0.00183 -0.00578 -0.00395 1.21065 D48 -3.03897 -0.00000 0.00228 -0.00514 -0.00285 -3.04182 D49 -0.90081 0.00002 0.00305 -0.00469 -0.00164 -0.90245 D50 -2.98474 -0.00006 0.00129 -0.00591 -0.00463 -2.98937 D51 -0.95513 0.00001 0.00174 -0.00528 -0.00353 -0.95866 D52 1.18302 0.00003 0.00252 -0.00483 -0.00231 1.18071 D53 -0.87804 -0.00006 0.00169 -0.00547 -0.00379 -0.88183 D54 1.15157 0.00001 0.00214 -0.00483 -0.00269 1.14888 D55 -2.99346 0.00003 0.00291 -0.00438 -0.00147 -2.99493 D56 1.89447 -0.00004 -0.00834 0.00994 0.00160 1.89607 D57 -0.09385 -0.00003 -0.00952 0.00801 -0.00151 -0.09537 D58 -2.21935 -0.00002 -0.00963 0.00860 -0.00103 -2.22037 D59 -2.24267 0.00004 -0.00837 0.00869 0.00032 -2.24235 D60 2.05220 0.00004 -0.00954 0.00675 -0.00279 2.04941 D61 -0.07330 0.00005 -0.00965 0.00735 -0.00230 -0.07560 D62 -0.17957 -0.00002 -0.00804 0.00941 0.00137 -0.17821 D63 -2.16789 -0.00002 -0.00922 0.00747 -0.00175 -2.16964 D64 1.98980 -0.00001 -0.00933 0.00807 -0.00126 1.98854 D65 -2.77530 0.00016 -0.00034 0.00522 0.00488 -2.77043 D66 -0.62334 0.00011 0.00069 0.00358 0.00427 -0.61907 D67 1.38414 0.00017 0.00136 0.00501 0.00637 1.39051 D68 1.42547 0.00000 -0.00076 0.00426 0.00350 1.42897 D69 -2.70575 -0.00006 0.00027 0.00262 0.00290 -2.70286 D70 -0.69828 0.00001 0.00094 0.00405 0.00499 -0.69328 D71 -0.71276 0.00006 -0.00116 0.00458 0.00342 -0.70933 D72 1.43921 -0.00000 -0.00012 0.00294 0.00282 1.44203 D73 -2.83650 0.00007 0.00055 0.00437 0.00491 -2.83159 D74 0.57163 0.00001 0.00950 -0.00642 0.00308 0.57471 D75 -1.58888 0.00013 0.00779 -0.00539 0.00241 -1.58647 D76 2.67902 0.00004 0.00781 -0.00693 0.00088 2.67989 D77 2.58532 -0.00012 0.00704 -0.00767 -0.00063 2.58469 D78 0.42481 -0.00000 0.00534 -0.00664 -0.00130 0.42351 D79 -1.59048 -0.00010 0.00535 -0.00818 -0.00283 -1.59331 D80 -1.56525 -0.00003 0.00765 -0.00766 -0.00001 -1.56527 D81 2.55742 0.00010 0.00594 -0.00662 -0.00068 2.55674 D82 0.54213 0.00000 0.00596 -0.00817 -0.00221 0.53992 D83 3.13757 0.00005 0.00052 0.00134 0.00185 3.13942 D84 -0.01384 0.00005 0.00113 0.00124 0.00238 -0.01146 D85 -0.00473 0.00002 0.00073 0.00146 0.00219 -0.00253 D86 3.12704 0.00002 0.00135 0.00137 0.00272 3.12977 D87 -0.02363 -0.00003 -0.00109 -0.00061 -0.00169 -0.02532 D88 3.12811 -0.00003 -0.00173 -0.00052 -0.00225 3.12586 D89 3.12537 0.00000 0.00070 -0.00057 0.00013 3.12550 D90 -0.00607 0.00000 0.00006 -0.00049 -0.00043 -0.00650 Item Value Threshold Converged? Maximum Force 0.000778 0.002500 YES RMS Force 0.000164 0.001667 YES Maximum Displacement 0.124100 0.010000 NO RMS Displacement 0.018010 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608436 0.000000 3 O 1.609514 2.466534 0.000000 4 O 1.627581 2.499806 2.587363 0.000000 5 O 6.955745 5.400504 7.692570 7.488039 0.000000 6 O 5.678861 4.442786 6.825764 6.255536 2.649942 7 O 4.426619 2.906825 5.062107 4.603899 3.292329 8 O 1.473656 2.662424 2.585787 2.604869 7.537156 9 O 6.418664 5.259252 7.440060 5.947330 4.268458 10 O 9.345474 8.319546 9.787493 8.540884 7.501903 11 N 6.583454 5.170862 7.169541 6.394530 3.596978 12 N 7.674616 6.556270 8.372218 6.996013 5.620606 13 C 2.635249 1.445683 3.851230 3.087179 4.537431 14 C 5.825541 4.281926 6.446064 5.974145 2.432882 15 C 3.923585 2.403236 4.825300 4.422701 3.083335 16 C 6.289131 4.776492 7.161393 6.549269 1.434965 17 C 5.171167 3.797413 6.261282 5.507220 2.404240 18 C 6.745603 5.505591 7.540213 6.278552 4.361424 19 C 8.415825 7.286867 8.885781 7.752280 6.316640 20 C 7.323289 5.942756 7.648384 7.119948 4.473077 21 C 8.185946 6.932392 8.473306 7.760815 5.727561 22 H 2.156364 3.313042 3.117993 0.971396 8.262222 23 H 2.170204 2.525108 0.971640 2.783466 7.471212 24 H 7.894661 6.343582 8.648160 8.366140 0.967147 25 H 6.197111 4.859507 7.184981 6.902375 2.055080 26 H 8.021312 7.028235 8.827050 7.193062 6.298757 27 H 2.859552 2.084861 4.234507 3.520458 4.811591 28 H 2.914425 2.083208 4.217751 2.747488 5.014468 29 H 6.312592 4.727659 6.717731 6.633323 2.368954 30 H 4.112490 2.584721 4.791082 4.952620 2.975510 31 H 7.090122 5.644376 8.047698 7.172924 2.092872 32 H 5.229763 4.042969 6.474743 5.275021 3.301380 33 H 7.382668 5.946169 7.543387 7.386377 4.324785 34 H 8.900574 7.673367 9.026744 8.496694 6.501110 6 7 8 9 10 6 O 0.000000 7 O 3.612589 0.000000 8 O 5.834633 5.462158 0.000000 9 O 4.324087 3.106301 7.258889 0.000000 10 O 8.601231 6.029053 10.581284 4.570896 0.000000 11 N 4.831801 2.342334 7.672092 2.308228 4.061587 12 N 6.392645 4.184036 8.774274 2.285402 2.286936 13 C 3.231657 2.408645 3.281285 4.192034 7.856659 14 C 3.654431 1.416610 6.791861 2.796130 5.518192 15 C 2.480370 1.434570 4.635423 3.653347 7.290751 16 C 2.470710 2.400616 6.971580 2.854751 6.444152 17 C 1.403529 2.357583 5.655829 3.094007 7.271115 18 C 5.025643 3.004511 7.763816 1.220817 3.592609 19 C 7.463096 4.864279 9.635826 3.619192 1.218591 20 C 6.065552 3.240494 8.538248 3.549950 3.575352 21 C 7.238396 4.385074 9.458339 4.070948 2.394730 22 H 6.811247 5.486072 2.623811 6.571506 9.221424 23 H 6.918189 4.667166 3.413334 7.120854 9.097085 24 H 3.265754 4.096308 8.464127 4.560594 7.570801 25 H 0.975326 3.811287 6.398798 4.808705 8.832146 26 H 6.783837 4.877034 9.052084 2.473201 2.482768 27 H 2.939428 3.344881 2.975200 4.820868 8.790432 28 H 3.734608 2.595946 3.647620 3.614769 7.244705 29 H 4.182746 2.073530 7.302500 3.833647 5.927505 30 H 2.631888 2.087499 4.723754 4.641442 8.068712 31 H 3.003709 3.206108 7.752203 2.472757 6.078195 32 H 2.029623 2.760230 5.690034 2.485860 6.954378 33 H 6.175703 3.342952 8.601564 4.386171 4.506741 34 H 8.178619 5.222084 10.225845 5.152179 2.702153 11 12 13 14 15 11 N 0.000000 12 N 2.336409 0.000000 13 C 4.539994 5.853728 0.000000 14 C 1.463048 3.687691 3.615515 0.000000 15 C 3.523147 5.268861 1.509350 2.322862 0.000000 16 C 2.571797 4.396309 3.750482 1.553894 2.403380 17 C 3.524468 5.077961 2.547431 2.436166 1.544307 18 C 1.403980 1.379840 4.677978 2.471786 3.969054 19 C 2.845967 1.413428 6.794536 4.302420 6.133029 20 C 1.383973 2.676739 5.578802 2.458636 4.575045 21 C 2.409005 2.386660 6.598651 3.721589 5.750064 22 H 7.232522 7.679710 3.775582 6.833408 5.200708 23 H 6.630077 7.824590 3.926822 6.015271 4.700909 24 H 3.923122 5.778186 5.428383 3.030098 3.994501 25 H 4.921599 6.707195 3.820957 3.640504 2.800301 26 H 3.242881 1.014052 6.244609 4.487966 5.825787 27 H 5.408119 6.699816 1.095335 4.389029 2.134184 28 H 4.351436 5.244371 1.094932 3.751903 2.148097 29 H 2.053208 4.388422 4.293549 1.096948 2.911091 30 H 4.159147 6.141433 2.144698 2.784052 1.100596 31 H 2.660672 4.011171 4.509019 2.219366 3.324080 32 H 3.630706 4.686231 2.651262 2.923013 2.167203 33 H 2.082718 3.758407 5.742252 2.572834 4.627991 34 H 3.389850 3.376915 7.475888 4.582245 6.617366 16 17 18 19 20 16 C 0.000000 17 C 1.546636 0.000000 18 C 3.066778 3.704107 0.000000 19 C 5.269158 6.128866 2.519382 0.000000 20 C 3.741194 4.795414 2.423012 2.429571 0.000000 21 C 4.912976 5.928879 2.850220 1.455428 1.349001 22 H 7.303647 6.165537 7.001352 8.490125 8.002828 23 H 6.912658 6.195171 7.073980 8.216471 6.970849 24 H 1.973992 3.128467 4.619038 6.432717 4.715895 25 H 2.423170 1.908207 5.339434 7.660707 6.038374 26 H 5.003200 5.519862 2.028431 2.071287 3.690641 27 H 4.176808 2.739819 5.477484 7.729117 6.525986 28 H 3.962624 2.843432 4.188034 6.266372 5.431680 29 H 2.147828 3.185005 3.337956 4.719680 2.476808 30 H 2.822459 2.176766 4.846015 6.881363 5.040666 31 H 1.089919 2.204224 2.788205 4.978226 3.860890 32 H 2.161941 1.092055 3.385576 5.895178 4.992165 33 H 3.909674 5.008463 3.364117 3.431678 1.084399 34 H 5.827344 6.890845 3.931485 2.187413 2.125244 21 22 23 24 25 21 C 0.000000 22 H 8.599098 0.000000 23 H 7.741168 3.488690 0.000000 24 H 5.877796 9.129356 8.407428 0.000000 25 H 7.278428 7.521356 7.226955 2.649657 0.000000 26 H 3.306676 7.777318 8.334798 6.429751 7.200319 27 H 7.577139 3.998074 4.531309 5.677373 3.618473 28 H 6.285890 3.379874 4.227268 5.824686 4.446690 29 H 3.824647 7.537428 6.227439 2.914868 3.923194 30 H 6.306118 5.739703 4.700806 3.941822 2.630486 31 H 4.842618 7.875906 7.791412 2.154206 3.053338 32 H 5.956595 5.839549 6.433062 3.872648 2.779902 33 H 2.130433 8.315455 6.837583 4.601110 6.003232 34 H 1.081349 9.351881 8.228237 6.619691 8.152365 26 27 28 29 30 26 H 0.000000 27 H 7.019552 0.000000 28 H 5.503845 1.794071 0.000000 29 H 5.284366 5.045233 4.609213 0.000000 30 H 6.779613 2.514303 3.053364 2.980362 0.000000 31 H 4.500377 4.894394 4.513741 2.872448 3.872414 32 H 4.946015 2.824407 2.530904 3.874324 3.058134 33 H 4.771788 6.677395 5.789448 2.124344 4.859262 34 H 4.219327 8.481570 7.210519 4.489516 7.077309 31 32 33 34 31 H 0.000000 32 H 2.375547 0.000000 33 H 4.235708 5.417323 0.000000 34 H 5.801896 6.986087 2.487096 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.050210 -1.090367 0.040051 2 8 0 -2.743676 -0.279572 0.511906 3 8 0 -4.430574 -1.836238 1.414654 4 8 0 -3.387109 -2.224298 -0.920947 5 8 0 1.169996 3.416365 0.946256 6 8 0 -0.769390 3.456851 -0.859107 7 8 0 0.095765 0.314113 0.698294 8 8 0 -5.173123 -0.360078 -0.574283 9 8 0 1.959378 0.232993 -1.785548 10 8 0 5.123200 -2.797443 -0.481790 11 7 0 2.414846 0.075186 0.471787 12 7 0 3.540212 -1.259506 -1.080938 13 6 0 -2.008398 0.499054 -0.459231 14 6 0 1.332677 0.991632 0.831713 15 6 0 -0.902046 1.241958 0.249443 16 6 0 1.235881 2.317011 0.026363 17 6 0 -0.139234 2.216420 -0.674367 18 6 0 2.584539 -0.285877 -0.874317 19 6 0 4.319643 -1.952751 -0.127168 20 6 0 3.113386 -0.578015 1.472162 21 6 0 4.035497 -1.534292 1.237538 22 1 0 -4.023553 -2.479580 -1.608974 23 1 0 -3.650941 -2.219312 1.849982 24 1 0 1.968056 3.954303 0.850887 25 1 0 -0.509492 3.994040 -0.087653 26 1 0 3.681949 -1.521845 -2.050160 27 1 0 -2.680302 1.224463 -0.930490 28 1 0 -1.587768 -0.169301 -1.217681 29 1 0 1.510095 1.265492 1.879004 30 1 0 -1.319186 1.793924 1.105386 31 1 0 2.053134 2.444552 -0.683394 32 1 0 -0.002152 1.754402 -1.654332 33 1 0 2.868100 -0.254459 2.477681 34 1 0 4.572411 -2.013305 2.044747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3988482 0.1487072 0.1222459 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1972.0498918819 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73095103 A.U. after 11 cycles Convg = 0.7372D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000908676 RMS 0.000151557 Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 1.43D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00075 0.00241 0.00257 0.00394 0.00824 Eigenvalues --- 0.01596 0.02066 0.02389 0.02492 0.02615 Eigenvalues --- 0.02669 0.02673 0.02760 0.02810 0.02847 Eigenvalues --- 0.03218 0.03654 0.03811 0.04298 0.04565 Eigenvalues --- 0.04823 0.04979 0.05240 0.05418 0.05508 Eigenvalues --- 0.05798 0.05872 0.06021 0.06159 0.06699 Eigenvalues --- 0.07150 0.07945 0.09008 0.10894 0.11597 Eigenvalues --- 0.13717 0.13840 0.14144 0.14404 0.14761 Eigenvalues --- 0.15900 0.15989 0.16003 0.16038 0.16120 Eigenvalues --- 0.16353 0.17013 0.17712 0.19006 0.19909 Eigenvalues --- 0.20685 0.21399 0.22060 0.22240 0.22421 Eigenvalues --- 0.23055 0.24510 0.24857 0.25006 0.25416 Eigenvalues --- 0.25852 0.27574 0.28067 0.30523 0.33632 Eigenvalues --- 0.33935 0.34090 0.34249 0.34275 0.34921 Eigenvalues --- 0.37562 0.37687 0.39109 0.41168 0.41827 Eigenvalues --- 0.44888 0.47070 0.48454 0.49960 0.51180 Eigenvalues --- 0.51357 0.51486 0.52933 0.55712 0.58048 Eigenvalues --- 0.60699 0.61208 0.63487 0.70209 0.77155 Eigenvalues --- 0.89368 0.92398 0.94143 0.97189 1.00135 Eigenvalues --- 1.034291000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.332 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.02631 -0.20013 -0.35544 -0.51526 -0.04577 DIIS coeff's: 0.15645 -0.01736 -0.05497 0.03575 -0.02957 Cosine: 0.691 > 0.500 Length: 1.520 GDIIS step was calculated using 10 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.04776606 RMS(Int)= 0.00303440 Iteration 2 RMS(Cart)= 0.00320248 RMS(Int)= 0.00005546 Iteration 3 RMS(Cart)= 0.00003261 RMS(Int)= 0.00004591 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004591 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03950 -0.00086 0.00289 -0.00036 0.00253 3.04203 R2 3.04154 -0.00091 0.00383 -0.00017 0.00366 3.04520 R3 3.07568 -0.00061 0.00487 0.00049 0.00536 3.08104 R4 2.78481 0.00014 -0.00105 -0.00020 -0.00125 2.78356 R5 2.73195 -0.00020 0.00245 0.00013 0.00258 2.73453 R6 1.83613 0.00017 -0.00153 -0.00030 -0.00183 1.83430 R7 1.83567 0.00030 -0.00174 -0.00017 -0.00191 1.83376 R8 2.71169 0.00002 0.00188 0.00144 0.00332 2.71501 R9 1.82764 -0.00003 -0.00017 -0.00025 -0.00042 1.82722 R10 2.65229 -0.00004 0.00009 -0.00033 -0.00024 2.65204 R11 1.84310 -0.00000 0.00090 0.00027 0.00117 1.84427 R12 2.67701 -0.00009 0.00246 0.00047 0.00290 2.67991 R13 2.71094 -0.00011 0.00109 -0.00045 0.00062 2.71157 R14 2.30701 -0.00024 0.00091 0.00010 0.00102 2.30803 R15 2.30280 -0.00013 0.00070 0.00008 0.00079 2.30359 R16 2.76476 0.00030 -0.00206 -0.00106 -0.00312 2.76164 R17 2.65314 0.00021 0.00070 0.00044 0.00114 2.65427 R18 2.61533 0.00016 -0.00153 -0.00015 -0.00167 2.61366 R19 2.60752 0.00027 -0.00343 -0.00059 -0.00402 2.60350 R20 2.67099 0.00004 0.00007 0.00007 0.00013 2.67112 R21 1.91628 0.00025 -0.00122 0.00001 -0.00121 1.91507 R22 2.85226 -0.00008 -0.00063 -0.00022 -0.00085 2.85141 R23 2.06988 0.00004 -0.00009 0.00019 0.00009 2.06998 R24 2.06912 -0.00002 -0.00025 -0.00017 -0.00042 2.06870 R25 2.93643 0.00002 -0.00087 -0.00125 -0.00211 2.93432 R26 2.07293 -0.00005 -0.00032 -0.00017 -0.00049 2.07244 R27 2.91832 -0.00022 -0.00048 -0.00049 -0.00097 2.91734 R28 2.07983 0.00001 0.00037 0.00018 0.00055 2.08038 R29 2.92272 -0.00011 0.00086 0.00134 0.00223 2.92495 R30 2.05965 -0.00005 -0.00127 -0.00062 -0.00189 2.05776 R31 2.06368 -0.00011 0.00035 0.00027 0.00062 2.06431 R32 2.75036 0.00022 -0.00391 -0.00068 -0.00460 2.74576 R33 2.54924 -0.00007 0.00091 0.00014 0.00105 2.55029 R34 2.04922 0.00017 -0.00116 -0.00009 -0.00125 2.04797 R35 2.04345 0.00020 -0.00123 -0.00001 -0.00125 2.04221 A1 1.74672 -0.00000 -0.00110 -0.00043 -0.00153 1.74519 A2 1.76549 -0.00006 0.00200 0.00018 0.00218 1.76767 A3 2.08456 0.00008 -0.00009 0.00059 0.00051 2.08506 A4 1.85219 0.00005 -0.00129 0.00004 -0.00125 1.85094 A5 1.98844 -0.00000 0.00091 0.00022 0.00112 1.98956 A6 1.99277 -0.00006 -0.00055 -0.00061 -0.00116 1.99161 A7 2.08010 0.00031 -0.00406 0.00062 -0.00344 2.07666 A8 1.95597 0.00001 -0.00334 -0.00085 -0.00419 1.95178 A9 1.91173 0.00002 -0.00339 -0.00040 -0.00379 1.90793 A10 1.90183 -0.00010 -0.00146 -0.00146 -0.00292 1.89892 A11 1.83695 0.00013 -0.00418 -0.00141 -0.00558 1.83137 A12 1.90440 0.00002 -0.00219 -0.00104 -0.00358 1.90082 A13 2.07872 0.00038 0.00118 -0.00093 0.00021 2.07893 A14 2.08421 -0.00032 -0.00179 0.00035 -0.00147 2.08274 A15 2.10673 -0.00005 -0.00059 0.00018 -0.00043 2.10631 A16 2.24845 0.00005 -0.00015 -0.00002 -0.00016 2.24829 A17 2.00697 -0.00002 0.00103 0.00038 0.00141 2.00838 A18 2.02750 -0.00003 -0.00089 -0.00037 -0.00126 2.02624 A19 1.89916 0.00009 -0.00083 0.00025 -0.00059 1.89858 A20 1.91104 -0.00001 0.00052 0.00024 0.00075 1.91179 A21 1.90916 0.00000 -0.00134 -0.00048 -0.00183 1.90733 A22 1.90252 -0.00001 -0.00159 -0.00055 -0.00214 1.90039 A23 1.92206 -0.00010 0.00345 0.00044 0.00389 1.92595 A24 1.91972 0.00004 -0.00021 0.00011 -0.00009 1.91962 A25 1.89978 0.00017 -0.00328 -0.00071 -0.00393 1.89586 A26 1.88045 -0.00016 -0.00040 0.00051 -0.00008 1.88037 A27 1.92895 -0.00000 0.00160 0.00094 0.00259 1.93154 A28 2.04076 0.00016 0.00243 -0.00109 0.00141 2.04217 A29 1.84588 -0.00030 0.00385 0.00080 0.00462 1.85050 A30 1.86706 0.00012 -0.00402 -0.00033 -0.00434 1.86272 A31 1.91601 0.00003 0.00179 -0.00036 0.00150 1.91751 A32 1.82525 0.00011 -0.00318 0.00029 -0.00306 1.82219 A33 1.92267 -0.00004 -0.00155 0.00108 -0.00043 1.92224 A34 1.97336 -0.00020 0.00236 -0.00043 0.00203 1.97539 A35 1.91153 0.00003 -0.00130 -0.00044 -0.00179 1.90975 A36 1.91345 0.00007 0.00177 -0.00005 0.00172 1.91516 A37 1.90082 -0.00001 -0.00763 -0.00311 -0.01072 1.89010 A38 1.87491 -0.00011 0.00742 0.00598 0.01341 1.88832 A39 1.94146 0.00001 0.00035 -0.00016 0.00012 1.94158 A40 1.80773 0.00014 -0.00102 0.00010 -0.00104 1.80670 A41 1.97209 -0.00002 0.00166 -0.00139 0.00032 1.97240 A42 1.95978 -0.00001 -0.00074 -0.00112 -0.00182 1.95795 A43 1.99835 -0.00012 0.00363 -0.00178 0.00194 2.00029 A44 1.98378 0.00004 -0.00188 -0.00144 -0.00326 1.98052 A45 1.88825 0.00009 -0.00256 0.00002 -0.00256 1.88569 A46 1.78154 -0.00012 -0.00010 0.00052 0.00024 1.78178 A47 1.90906 0.00008 -0.00079 0.00114 0.00036 1.90942 A48 1.89914 0.00003 0.00188 0.00181 0.00372 1.90286 A49 2.14652 0.00024 -0.00092 -0.00019 -0.00112 2.14540 A50 2.14456 -0.00020 0.00075 0.00037 0.00112 2.14567 A51 1.99187 -0.00004 0.00024 -0.00015 0.00009 1.99196 A52 2.10278 0.00001 -0.00159 -0.00047 -0.00206 2.10072 A53 2.21543 0.00006 0.00064 0.00028 0.00092 2.21636 A54 1.96498 -0.00007 0.00095 0.00019 0.00114 1.96611 A55 2.15780 0.00005 0.00016 -0.00032 -0.00015 2.15765 A56 1.99902 -0.00016 0.00157 -0.00021 0.00136 2.00038 A57 2.12633 0.00011 -0.00175 0.00052 -0.00123 2.12510 A58 2.09480 0.00007 -0.00054 0.00013 -0.00042 2.09438 A59 2.06650 -0.00005 0.00160 0.00026 0.00186 2.06836 A60 2.12185 -0.00002 -0.00104 -0.00038 -0.00142 2.12042 D1 3.08343 -0.00012 -0.02261 -0.01463 -0.03724 3.04619 D2 1.18423 -0.00015 -0.02147 -0.01461 -0.03607 1.14816 D3 -1.01837 -0.00008 -0.02237 -0.01434 -0.03671 -1.05509 D4 -0.77753 0.00009 0.01101 0.00568 0.01669 -0.76084 D5 1.05207 0.00004 0.01244 0.00573 0.01818 1.07025 D6 -3.02344 -0.00000 0.01137 0.00513 0.01650 -3.00694 D7 -2.63338 0.00000 0.01422 0.00451 0.01873 -2.61465 D8 1.83387 0.00001 0.01506 0.00490 0.01996 1.85383 D9 -0.37119 0.00002 0.01526 0.00501 0.02027 -0.35092 D10 3.06525 -0.00006 -0.02215 -0.01476 -0.03691 3.02834 D11 0.98741 -0.00009 -0.02004 -0.01438 -0.03442 0.95300 D12 -1.11746 -0.00013 -0.01926 -0.01437 -0.03363 -1.15110 D13 1.99567 0.00020 0.12304 0.08259 0.20573 2.20140 D14 -2.34033 0.00030 0.12189 0.08418 0.20596 -2.13438 D15 -0.18907 0.00022 0.12614 0.08670 0.21285 0.02378 D16 1.45314 -0.00008 -0.02881 -0.00322 -0.03209 1.42106 D17 -0.58513 0.00013 -0.02992 -0.00157 -0.03141 -0.61654 D18 -2.69643 0.00001 -0.02925 -0.00295 -0.03222 -2.72865 D19 -2.53929 -0.00019 -0.01146 -0.00476 -0.01619 -2.55547 D20 -0.31036 0.00002 -0.01091 -0.00625 -0.01709 -0.32745 D21 1.72390 0.00007 -0.01509 -0.00583 -0.02092 1.70298 D22 2.71335 -0.00010 0.01419 0.00224 0.01638 2.72973 D23 0.59134 0.00006 0.01230 0.00277 0.01497 0.60631 D24 -1.46345 -0.00007 0.01274 0.00214 0.01485 -1.44860 D25 1.24470 0.00004 0.00184 -0.00053 0.00125 1.24595 D26 -0.89008 -0.00001 0.00333 0.00016 0.00354 -0.88654 D27 -2.96563 -0.00004 0.00416 0.00064 0.00480 -2.96083 D28 -1.72224 0.00003 0.00977 0.00203 0.01174 -1.71050 D29 2.42616 -0.00001 0.01126 0.00272 0.01403 2.44020 D30 0.35061 -0.00005 0.01209 0.00321 0.01529 0.36590 D31 0.13563 0.00007 0.00622 0.00141 0.00764 0.14328 D32 -3.02832 -0.00001 0.00950 0.00265 0.01216 -3.01616 D33 3.10026 0.00005 -0.00193 -0.00117 -0.00310 3.09716 D34 -0.06369 -0.00003 0.00135 0.00007 0.00141 -0.06228 D35 3.02566 0.00005 -0.00808 -0.00330 -0.01137 3.01429 D36 -0.12455 0.00005 -0.01108 -0.00313 -0.01421 -0.13876 D37 0.06159 -0.00000 -0.00019 -0.00058 -0.00077 0.06082 D38 -3.08862 -0.00000 -0.00319 -0.00041 -0.00361 -3.09223 D39 -3.12505 -0.00004 0.00254 0.00166 0.00421 -3.12084 D40 0.03887 0.00003 -0.00070 0.00043 -0.00027 0.03860 D41 -0.00928 -0.00003 0.00211 0.00141 0.00352 -0.00576 D42 -3.12854 0.00004 -0.00114 0.00018 -0.00096 -3.12950 D43 3.13501 -0.00005 -0.00061 -0.00142 -0.00203 3.13298 D44 -0.00624 0.00000 -0.00100 -0.00042 -0.00142 -0.00767 D45 0.01950 -0.00005 -0.00020 -0.00117 -0.00137 0.01813 D46 -3.12176 -0.00000 -0.00059 -0.00018 -0.00076 -3.12253 D47 1.21065 -0.00002 -0.00169 0.00503 0.00340 1.21405 D48 -3.04182 0.00001 -0.00304 0.00489 0.00180 -3.04002 D49 -0.90245 -0.00001 -0.00008 0.00421 0.00412 -0.89833 D50 -2.98937 0.00000 -0.00248 0.00515 0.00272 -2.98665 D51 -0.95866 0.00004 -0.00384 0.00501 0.00112 -0.95754 D52 1.18071 0.00002 -0.00088 0.00432 0.00344 1.18415 D53 -0.88183 -0.00002 -0.00161 0.00521 0.00366 -0.87817 D54 1.14888 0.00001 -0.00297 0.00507 0.00206 1.15094 D55 -2.99493 -0.00001 -0.00000 0.00439 0.00437 -2.99056 D56 1.89607 -0.00008 0.00949 0.01280 0.02228 1.91835 D57 -0.09537 -0.00002 0.00478 0.00725 0.01203 -0.08333 D58 -2.22037 -0.00008 0.00543 0.00930 0.01474 -2.20563 D59 -2.24235 0.00014 0.00652 0.01150 0.01801 -2.22434 D60 2.04941 0.00020 0.00180 0.00595 0.00776 2.05717 D61 -0.07560 0.00013 0.00246 0.00800 0.01047 -0.06513 D62 -0.17821 -0.00005 0.00999 0.01160 0.02159 -0.15662 D63 -2.16964 0.00001 0.00527 0.00605 0.01134 -2.15830 D64 1.98854 -0.00006 0.00593 0.00810 0.01405 2.00259 D65 -2.77043 0.00010 -0.00875 0.00418 -0.00454 -2.77497 D66 -0.61907 -0.00001 -0.00912 0.00178 -0.00731 -0.62638 D67 1.39051 0.00000 -0.00737 0.00454 -0.00283 1.38768 D68 1.42897 0.00010 -0.01018 0.00467 -0.00550 1.42347 D69 -2.70286 -0.00001 -0.01055 0.00227 -0.00827 -2.71113 D70 -0.69328 0.00000 -0.00880 0.00502 -0.00379 -0.69707 D71 -0.70933 0.00014 -0.01143 0.00558 -0.00587 -0.71521 D72 1.44203 0.00004 -0.01179 0.00317 -0.00865 1.43338 D73 -2.83159 0.00005 -0.01004 0.00593 -0.00416 -2.83575 D74 0.57471 -0.00021 0.01228 -0.00700 0.00530 0.58000 D75 -1.58647 -0.00001 0.00894 -0.00438 0.00455 -1.58191 D76 2.67989 -0.00005 0.00914 -0.00663 0.00253 2.68243 D77 2.58469 -0.00020 0.00628 -0.00798 -0.00173 2.58296 D78 0.42351 0.00001 0.00294 -0.00536 -0.00247 0.42104 D79 -1.59331 -0.00004 0.00313 -0.00761 -0.00449 -1.59780 D80 -1.56527 -0.00014 0.00723 -0.01020 -0.00299 -1.56826 D81 2.55674 0.00007 0.00389 -0.00758 -0.00373 2.55301 D82 0.53992 0.00002 0.00409 -0.00984 -0.00575 0.53416 D83 3.13942 0.00001 0.00175 0.00096 0.00271 -3.14106 D84 -0.01146 0.00004 0.00305 0.00151 0.00456 -0.00690 D85 -0.00253 -0.00004 0.00216 -0.00011 0.00205 -0.00048 D86 3.12977 -0.00002 0.00347 0.00043 0.00391 3.13368 D87 -0.02532 0.00004 -0.00174 0.00059 -0.00115 -0.02647 D88 3.12586 0.00002 -0.00311 0.00003 -0.00308 3.12278 D89 3.12550 0.00004 0.00146 0.00041 0.00187 3.12737 D90 -0.00650 0.00001 0.00009 -0.00015 -0.00006 -0.00656 Item Value Threshold Converged? Maximum Force 0.000909 0.002500 YES RMS Force 0.000152 0.001667 YES Maximum Displacement 0.322306 0.010000 NO RMS Displacement 0.048134 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609775 0.000000 3 O 1.611450 2.467459 0.000000 4 O 1.630416 2.505274 2.589964 0.000000 5 O 6.957117 5.407351 7.703572 7.508815 0.000000 6 O 5.663229 4.443605 6.832305 6.220192 2.666635 7 O 4.443180 2.910323 5.064996 4.652920 3.297510 8 O 1.472996 2.663429 2.587839 2.605782 7.517660 9 O 6.479630 5.291315 7.465380 6.027335 4.260317 10 O 9.380109 8.311153 9.759941 8.641539 7.491058 11 N 6.615757 5.177580 7.170885 6.478808 3.582016 12 N 7.722864 6.565378 8.369424 7.094031 5.609281 13 C 2.634926 1.447049 3.851152 3.068354 4.548277 14 C 5.840182 4.283528 6.447208 6.029120 2.424020 15 C 3.921848 2.403462 4.828426 4.428382 3.093291 16 C 6.293940 4.778550 7.164809 6.571543 1.436720 17 C 5.168716 3.798491 6.264023 5.499224 2.418365 18 C 6.796733 5.524824 7.551418 6.369873 4.350766 19 C 8.450425 7.281466 8.864837 7.852137 6.304092 20 C 7.341621 5.932791 7.630044 7.207649 4.457374 21 C 8.207756 6.919801 8.446757 7.856970 5.714345 22 H 2.155598 3.311502 3.126405 0.970385 8.265053 23 H 2.168459 2.515193 0.970671 2.789921 7.482216 24 H 7.868739 6.334307 8.657618 8.365570 0.966925 25 H 6.153303 4.834482 7.165799 6.855021 2.075873 26 H 8.079321 7.043897 8.829979 7.292073 6.289922 27 H 2.844352 2.086625 4.238870 3.463485 4.820944 28 H 2.926694 2.082915 4.207674 2.734936 5.031455 29 H 6.313091 4.718574 6.711866 6.686393 2.348013 30 H 4.097432 2.581124 4.796399 4.951560 2.982364 31 H 7.097316 5.645051 8.047716 7.193963 2.093726 32 H 5.236823 4.047099 6.476507 5.265481 3.315233 33 H 7.390682 5.931332 7.522451 7.469038 4.308044 34 H 8.914448 7.652973 8.990054 8.593557 6.485799 6 7 8 9 10 6 O 0.000000 7 O 3.611960 0.000000 8 O 5.811627 5.472898 0.000000 9 O 4.331620 3.107734 7.346570 0.000000 10 O 8.604406 6.010245 10.640564 4.569143 0.000000 11 N 4.831629 2.338929 7.705248 2.308530 4.060012 12 N 6.397254 4.172193 8.847169 2.284657 2.286013 13 C 3.231488 2.409806 3.295495 4.225085 7.856768 14 C 3.651331 1.418147 6.796671 2.795592 5.513609 15 C 2.481366 1.434900 4.627203 3.668164 7.281991 16 C 2.468985 2.400832 6.968955 2.849336 6.446598 17 C 1.403400 2.354634 5.654371 3.103679 7.273093 18 C 5.031053 3.001202 7.833020 1.221355 3.589939 19 C 7.465266 4.847388 9.688854 3.618447 1.219008 20 C 6.062476 3.229372 8.551991 3.549414 3.574408 21 C 7.238021 4.370258 9.484045 4.070492 2.393420 22 H 6.750553 5.529700 2.617703 6.663147 9.356187 23 H 6.917842 4.660221 3.411444 7.116490 9.039597 24 H 3.147739 4.137688 8.389962 4.554431 7.669105 25 H 0.975944 3.798994 6.334688 4.816142 8.835132 26 H 6.792106 4.866412 9.145450 2.473565 2.479544 27 H 2.936470 3.344620 2.976158 4.854702 8.794544 28 H 3.736782 2.599341 3.694669 3.661446 7.257078 29 H 4.170274 2.076487 7.279078 3.832935 5.929888 30 H 2.637166 2.087704 4.684265 4.650586 8.050994 31 H 3.001241 3.200810 7.760455 2.454985 6.086742 32 H 2.027920 2.756004 5.715253 2.505495 6.965402 33 H 6.170380 3.336217 8.593161 4.386034 4.504647 34 H 8.175703 5.205375 10.239362 5.151085 2.702318 11 12 13 14 15 11 N 0.000000 12 N 2.335207 0.000000 13 C 4.550123 5.867032 0.000000 14 C 1.461397 3.684104 3.619098 0.000000 15 C 3.523454 5.268749 1.508902 2.321414 0.000000 16 C 2.570556 4.395893 3.753833 1.552776 2.404129 17 C 3.526878 5.082575 2.548337 2.435218 1.543792 18 C 1.404581 1.377715 4.699573 2.471021 3.976231 19 C 2.844082 1.413497 6.796670 4.297668 6.125531 20 C 1.383087 2.675535 5.575895 2.455386 4.565763 21 C 2.408610 2.385584 6.594955 3.718553 5.740020 22 H 7.322999 7.802173 3.748557 6.883363 5.193017 23 H 6.616354 7.791685 3.909864 6.009493 4.696351 24 H 4.004750 5.839615 5.397455 3.098605 3.980212 25 H 4.916725 6.711334 3.800433 3.630291 2.782757 26 H 3.241873 1.013410 6.263730 4.485064 5.829317 27 H 5.416485 6.715810 1.095384 4.389258 2.132263 28 H 4.374748 5.270892 1.094711 3.765513 2.150340 29 H 2.055073 4.389324 4.287153 1.096691 2.901170 30 H 4.149840 6.133713 2.143219 2.774674 1.100888 31 H 2.660060 4.011436 4.510731 2.217828 3.322066 32 H 3.641525 4.700245 2.654668 2.927226 2.167261 33 H 2.082302 3.756653 5.735291 2.571348 4.617311 34 H 3.388204 3.375926 7.466383 4.577818 6.603247 16 17 18 19 20 16 C 0.000000 17 C 1.547815 0.000000 18 C 3.065232 3.711239 0.000000 19 C 5.270631 6.130722 2.517435 0.000000 20 C 3.742349 4.794136 2.422475 2.427619 0.000000 21 C 4.916118 5.929191 2.849249 1.452996 1.349556 22 H 7.314232 6.142488 7.106694 8.617188 8.100759 23 H 6.908406 6.186444 7.059232 8.168921 6.941311 24 H 1.973445 3.068883 4.662286 6.529321 4.838157 25 H 2.424782 1.904658 5.343258 7.661420 6.029780 26 H 5.003231 5.527232 2.026912 2.070060 3.688807 27 H 4.176947 2.738911 5.499417 7.734079 6.522205 28 H 3.974067 2.848924 4.223225 6.281653 5.442319 29 H 2.143371 3.177076 3.339490 4.721213 2.480561 30 H 2.819676 2.177792 4.845707 6.864518 5.020089 31 H 1.088921 2.203223 2.782309 4.985196 3.868029 32 H 2.165971 1.092386 3.401952 5.906470 4.999338 33 H 3.911400 5.005830 3.363907 3.428571 1.083739 34 H 5.829725 6.888769 3.929874 2.185861 2.124357 21 22 23 24 25 21 C 0.000000 22 H 8.714824 0.000000 23 H 7.697469 3.503750 0.000000 24 H 6.002627 9.098386 8.436014 0.000000 25 H 7.274338 7.447321 7.208120 2.542039 0.000000 26 H 3.304146 7.906358 8.301993 6.472302 7.209466 27 H 7.574409 3.922719 4.520819 5.612026 3.593898 28 H 6.295582 3.371722 4.190065 5.804888 4.435111 29 H 3.829103 7.582165 6.225199 3.019819 3.900497 30 H 6.285128 5.719146 4.709444 3.928438 2.609088 31 H 4.852906 7.888763 7.778972 2.145330 3.064322 32 H 5.965734 5.820777 6.415020 3.810195 2.781197 33 H 2.129659 8.403072 6.814663 4.741857 5.989828 34 H 1.080690 9.470113 8.177776 6.758864 8.144851 26 27 28 29 30 26 H 0.000000 27 H 7.043038 0.000000 28 H 5.535579 1.793871 0.000000 29 H 5.285034 5.033187 4.615055 0.000000 30 H 6.776662 2.512199 3.053897 2.958124 0.000000 31 H 4.499234 4.894154 4.523693 2.872540 3.868516 32 H 4.962750 2.827285 2.538939 3.873279 3.059830 33 H 4.769463 6.668012 5.795926 2.129887 4.835665 34 H 4.216889 8.472792 7.214762 4.492776 7.050980 31 32 33 34 31 H 0.000000 32 H 2.377017 0.000000 33 H 4.243865 5.422483 0.000000 34 H 5.812991 6.993061 2.484513 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.070070 -1.079546 0.046115 2 8 0 -2.733278 -0.311764 0.509661 3 8 0 -4.400097 -1.903278 1.391225 4 8 0 -3.464856 -2.164425 -1.009825 5 8 0 1.173796 3.397753 0.971937 6 8 0 -0.780901 3.444388 -0.841328 7 8 0 0.109004 0.290746 0.678169 8 8 0 -5.207995 -0.302832 -0.474998 9 8 0 1.998126 0.259840 -1.789274 10 8 0 5.137645 -2.790664 -0.479730 11 7 0 2.429281 0.080496 0.471534 12 7 0 3.568431 -1.240783 -1.080803 13 6 0 -2.006551 0.478723 -0.460363 14 6 0 1.337229 0.983483 0.828910 15 6 0 -0.898025 1.217916 0.247839 16 6 0 1.231724 2.312280 0.032493 17 6 0 -0.144238 2.205737 -0.668299 18 6 0 2.614650 -0.267820 -0.876487 19 6 0 4.334125 -1.945662 -0.124334 20 6 0 3.114510 -0.583581 1.472730 21 6 0 4.037473 -1.540037 1.238994 22 1 0 -4.129642 -2.355164 -1.690506 23 1 0 -3.603245 -2.305013 1.773113 24 1 0 1.867240 4.035511 0.754349 25 1 0 -0.543480 3.962012 -0.048761 26 1 0 3.721601 -1.495246 -2.049713 27 1 0 -2.682768 1.208376 -0.918843 28 1 0 -1.593004 -0.182462 -1.228611 29 1 0 1.501335 1.256630 1.878286 30 1 0 -1.312292 1.756511 1.114010 31 1 0 2.045556 2.448427 -0.678064 32 1 0 -0.007942 1.754788 -1.653882 33 1 0 2.861642 -0.268467 2.478340 34 1 0 4.565119 -2.025065 2.047837 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4014424 0.1475407 0.1216871 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1970.7707571935 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73105342 A.U. after 12 cycles Convg = 0.7418D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.002261780 RMS 0.000422915 Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.18D+00 RLast= 3.86D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00047 0.00235 0.00247 0.00383 0.00900 Eigenvalues --- 0.01616 0.02087 0.02432 0.02515 0.02615 Eigenvalues --- 0.02670 0.02678 0.02760 0.02810 0.02848 Eigenvalues --- 0.03228 0.03651 0.03794 0.04286 0.04567 Eigenvalues --- 0.04930 0.05000 0.05246 0.05425 0.05512 Eigenvalues --- 0.05799 0.05875 0.06056 0.06161 0.06651 Eigenvalues --- 0.07170 0.08017 0.09076 0.10960 0.11607 Eigenvalues --- 0.13661 0.13854 0.14139 0.14412 0.14761 Eigenvalues --- 0.15893 0.15991 0.16009 0.16045 0.16116 Eigenvalues --- 0.16725 0.17074 0.17708 0.19125 0.19911 Eigenvalues --- 0.20706 0.21437 0.22070 0.22260 0.22425 Eigenvalues --- 0.23058 0.24493 0.24994 0.25163 0.25577 Eigenvalues --- 0.26109 0.27565 0.28071 0.30609 0.33638 Eigenvalues --- 0.33934 0.34086 0.34249 0.34275 0.35021 Eigenvalues --- 0.37565 0.37634 0.39168 0.41160 0.42057 Eigenvalues --- 0.44874 0.47012 0.48454 0.49916 0.51196 Eigenvalues --- 0.51429 0.51503 0.53115 0.56876 0.57971 Eigenvalues --- 0.60780 0.61314 0.64661 0.70853 0.77153 Eigenvalues --- 0.92065 0.93907 0.94920 0.99121 1.00781 Eigenvalues --- 1.248391000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.475 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.62931 1.16210 -0.33433 -0.30724 -0.14985 Cosine: 0.728 > 0.500 Length: 0.671 GDIIS step was calculated using 5 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.01607782 RMS(Int)= 0.00046684 Iteration 2 RMS(Cart)= 0.00048289 RMS(Int)= 0.00001344 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001343 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04203 -0.00146 0.00071 -0.00024 0.00048 3.04251 R2 3.04520 -0.00218 0.00140 0.00002 0.00142 3.04662 R3 3.08104 -0.00226 0.00191 0.00082 0.00273 3.08377 R4 2.78356 0.00093 -0.00034 -0.00020 -0.00055 2.78301 R5 2.73453 -0.00060 0.00092 0.00033 0.00124 2.73577 R6 1.83430 0.00118 -0.00049 -0.00035 -0.00084 1.83347 R7 1.83376 0.00137 -0.00056 -0.00025 -0.00080 1.83296 R8 2.71501 -0.00061 -0.00019 0.00086 0.00067 2.71568 R9 1.82722 0.00030 0.00009 0.00007 0.00016 1.82738 R10 2.65204 0.00059 0.00025 0.00026 0.00051 2.65256 R11 1.84427 -0.00032 0.00006 0.00035 0.00041 1.84468 R12 2.67991 -0.00038 0.00000 0.00018 0.00018 2.68009 R13 2.71157 -0.00042 0.00087 -0.00018 0.00069 2.71226 R14 2.30803 -0.00072 0.00036 0.00018 0.00054 2.30857 R15 2.30359 -0.00045 0.00023 0.00011 0.00033 2.30393 R16 2.76164 0.00049 0.00060 -0.00052 0.00008 2.76172 R17 2.65427 0.00021 -0.00003 0.00036 0.00033 2.65461 R18 2.61366 0.00074 -0.00050 -0.00024 -0.00074 2.61292 R19 2.60350 0.00148 -0.00114 -0.00079 -0.00193 2.60157 R20 2.67112 0.00034 0.00006 0.00008 0.00014 2.67126 R21 1.91507 0.00081 -0.00040 -0.00010 -0.00050 1.91457 R22 2.85141 0.00003 0.00013 -0.00007 0.00007 2.85148 R23 2.06998 0.00008 -0.00009 0.00015 0.00005 2.07003 R24 2.06870 -0.00003 -0.00004 -0.00021 -0.00025 2.06845 R25 2.93432 -0.00007 -0.00026 -0.00165 -0.00191 2.93242 R26 2.07244 0.00004 -0.00010 -0.00012 -0.00022 2.07222 R27 2.91734 -0.00024 0.00013 -0.00010 0.00002 2.91736 R28 2.08038 -0.00005 -0.00017 0.00011 -0.00006 2.08032 R29 2.92495 -0.00052 -0.00004 0.00094 0.00090 2.92584 R30 2.05776 0.00037 0.00001 -0.00039 -0.00038 2.05738 R31 2.06431 -0.00026 -0.00005 -0.00002 -0.00006 2.06425 R32 2.74576 0.00152 -0.00130 -0.00084 -0.00215 2.74361 R33 2.55029 -0.00029 0.00033 0.00018 0.00051 2.55080 R34 2.04797 0.00060 -0.00035 -0.00017 -0.00053 2.04744 R35 2.04221 0.00065 -0.00040 -0.00012 -0.00052 2.04169 A1 1.74519 -0.00000 -0.00006 -0.00037 -0.00043 1.74477 A2 1.76767 -0.00033 0.00059 0.00042 0.00101 1.76868 A3 2.08506 0.00020 -0.00029 0.00046 0.00016 2.08523 A4 1.85094 0.00027 -0.00072 0.00000 -0.00072 1.85022 A5 1.98956 -0.00004 0.00036 0.00044 0.00080 1.99036 A6 1.99161 -0.00009 0.00006 -0.00092 -0.00086 1.99075 A7 2.07666 0.00089 -0.00165 0.00031 -0.00135 2.07531 A8 1.95178 0.00031 -0.00106 -0.00077 -0.00183 1.94995 A9 1.90793 0.00039 -0.00128 -0.00043 -0.00171 1.90622 A10 1.89892 -0.00052 0.00010 -0.00222 -0.00212 1.89680 A11 1.83137 0.00072 -0.00025 -0.00070 -0.00095 1.83042 A12 1.90082 0.00007 0.00198 0.00015 0.00204 1.90286 A13 2.07893 -0.00001 0.00060 -0.00027 0.00029 2.07922 A14 2.08274 -0.00006 -0.00055 -0.00010 -0.00068 2.08206 A15 2.10631 0.00009 -0.00036 -0.00007 -0.00043 2.10588 A16 2.24829 0.00002 -0.00001 -0.00009 -0.00010 2.24819 A17 2.00838 -0.00008 0.00027 0.00043 0.00070 2.00908 A18 2.02624 0.00006 -0.00025 -0.00034 -0.00060 2.02565 A19 1.89858 0.00019 -0.00040 0.00024 -0.00017 1.89841 A20 1.91179 -0.00010 -0.00020 0.00026 0.00006 1.91185 A21 1.90733 0.00010 -0.00023 -0.00045 -0.00067 1.90665 A22 1.90039 0.00011 0.00001 -0.00025 -0.00024 1.90014 A23 1.92595 -0.00038 0.00082 0.00009 0.00091 1.92686 A24 1.91962 0.00009 -0.00001 0.00012 0.00011 1.91973 A25 1.89586 0.00063 -0.00047 -0.00042 -0.00087 1.89499 A26 1.88037 -0.00023 0.00025 0.00044 0.00066 1.88103 A27 1.93154 -0.00018 -0.00001 0.00060 0.00060 1.93214 A28 2.04217 -0.00028 0.00053 -0.00091 -0.00036 2.04181 A29 1.85050 -0.00047 0.00056 0.00031 0.00086 1.85136 A30 1.86272 0.00050 -0.00089 0.00006 -0.00083 1.86190 A31 1.91751 -0.00009 0.00033 -0.00022 0.00013 1.91764 A32 1.82219 0.00015 0.00049 0.00117 0.00161 1.82380 A33 1.92224 0.00002 -0.00145 -0.00012 -0.00156 1.92069 A34 1.97539 -0.00019 0.00012 -0.00039 -0.00024 1.97515 A35 1.90975 0.00014 -0.00001 -0.00052 -0.00055 1.90920 A36 1.91516 -0.00002 0.00048 0.00015 0.00063 1.91579 A37 1.89010 0.00006 -0.00121 -0.00450 -0.00570 1.88440 A38 1.88832 -0.00033 -0.00001 0.00498 0.00498 1.89330 A39 1.94158 -0.00007 0.00044 -0.00055 -0.00015 1.94144 A40 1.80670 0.00023 0.00014 0.00096 0.00110 1.80779 A41 1.97240 -0.00007 0.00064 -0.00064 0.00001 1.97241 A42 1.95795 0.00018 -0.00007 -0.00006 -0.00013 1.95783 A43 2.00029 -0.00035 0.00064 -0.00116 -0.00049 1.99979 A44 1.98052 0.00024 0.00010 -0.00160 -0.00148 1.97904 A45 1.88569 0.00030 -0.00104 -0.00063 -0.00168 1.88401 A46 1.78178 -0.00019 0.00067 0.00076 0.00138 1.78316 A47 1.90942 0.00015 -0.00014 0.00129 0.00116 1.91058 A48 1.90286 -0.00017 -0.00018 0.00164 0.00146 1.90432 A49 2.14540 0.00032 -0.00042 -0.00014 -0.00058 2.14482 A50 2.14567 -0.00023 0.00027 0.00009 0.00035 2.14602 A51 1.99196 -0.00009 0.00022 0.00004 0.00027 1.99223 A52 2.10072 0.00027 -0.00046 -0.00050 -0.00095 2.09976 A53 2.21636 0.00004 0.00025 0.00030 0.00055 2.21690 A54 1.96611 -0.00031 0.00021 0.00020 0.00041 1.96652 A55 2.15765 0.00012 0.00022 -0.00017 0.00005 2.15770 A56 2.00038 -0.00034 0.00065 0.00000 0.00065 2.00103 A57 2.12510 0.00022 -0.00087 0.00016 -0.00072 2.12438 A58 2.09438 0.00018 -0.00023 0.00006 -0.00017 2.09421 A59 2.06836 -0.00023 0.00053 0.00033 0.00086 2.06922 A60 2.12042 0.00005 -0.00031 -0.00038 -0.00069 2.11974 D1 3.04619 0.00016 -0.00005 -0.01259 -0.01264 3.03355 D2 1.14816 -0.00003 0.00058 -0.01260 -0.01202 1.13614 D3 -1.05509 0.00023 0.00019 -0.01204 -0.01185 -1.06693 D4 -0.76084 0.00020 0.00056 0.00728 0.00784 -0.75300 D5 1.07025 -0.00009 0.00099 0.00760 0.00859 1.07884 D6 -3.00694 -0.00003 0.00076 0.00672 0.00748 -2.99946 D7 -2.61465 -0.00005 0.00183 0.00799 0.00982 -2.60483 D8 1.85383 -0.00000 0.00188 0.00825 0.01013 1.86396 D9 -0.35092 -0.00009 0.00193 0.00831 0.01024 -0.34068 D10 3.02834 0.00018 -0.00154 -0.01350 -0.01504 3.01330 D11 0.95300 -0.00000 -0.00120 -0.01349 -0.01469 0.93831 D12 -1.15110 -0.00011 -0.00093 -0.01351 -0.01444 -1.16554 D13 2.20140 0.00019 -0.00091 0.08504 0.08418 2.28558 D14 -2.13438 0.00033 -0.00126 0.08640 0.08509 -2.04929 D15 0.02378 0.00028 -0.00113 0.08938 0.08825 0.11203 D16 1.42106 -0.00033 -0.00037 -0.01782 -0.01821 1.40285 D17 -0.61654 -0.00000 -0.00179 -0.01681 -0.01858 -0.63512 D18 -2.72865 -0.00014 -0.00088 -0.01741 -0.01830 -2.74695 D19 -2.55547 0.00005 0.00804 -0.00082 0.00723 -2.54824 D20 -0.32745 -0.00003 0.00856 -0.00193 0.00665 -0.32080 D21 1.70298 0.00035 0.00764 -0.00128 0.00637 1.70935 D22 2.72973 -0.00014 -0.00666 -0.00212 -0.00879 2.72094 D23 0.60631 0.00005 -0.00726 -0.00223 -0.00951 0.59680 D24 -1.44860 -0.00002 -0.00738 -0.00299 -0.01038 -1.45897 D25 1.24595 0.00004 -0.00187 -0.00164 -0.00353 1.24242 D26 -0.88654 0.00002 -0.00222 -0.00124 -0.00344 -0.88998 D27 -2.96083 -0.00011 -0.00181 -0.00099 -0.00280 -2.96363 D28 -1.71050 -0.00006 0.00042 0.00102 0.00143 -1.70907 D29 2.44020 -0.00007 0.00008 0.00142 0.00152 2.44172 D30 0.36590 -0.00020 0.00049 0.00167 0.00216 0.36806 D31 0.14328 0.00008 0.00094 0.00248 0.00343 0.14671 D32 -3.01616 -0.00020 0.00368 0.00200 0.00569 -3.01048 D33 3.09716 0.00016 -0.00141 -0.00021 -0.00162 3.09554 D34 -0.06228 -0.00012 0.00134 -0.00070 0.00063 -0.06165 D35 3.01429 0.00012 -0.00246 -0.00271 -0.00516 3.00914 D36 -0.13876 0.00015 -0.00338 -0.00331 -0.00668 -0.14544 D37 0.06082 0.00004 -0.00021 0.00001 -0.00020 0.06062 D38 -3.09223 0.00007 -0.00114 -0.00058 -0.00172 -3.09396 D39 -3.12084 -0.00015 0.00148 0.00054 0.00203 -3.11881 D40 0.03860 0.00012 -0.00124 0.00103 -0.00021 0.03839 D41 -0.00576 -0.00015 0.00186 0.00049 0.00236 -0.00340 D42 -3.12950 0.00012 -0.00086 0.00098 0.00012 -3.12938 D43 3.13298 -0.00005 0.00067 -0.00145 -0.00079 3.13220 D44 -0.00767 -0.00003 -0.00001 -0.00059 -0.00059 -0.00826 D45 0.01813 -0.00005 0.00028 -0.00141 -0.00113 0.01699 D46 -3.12253 -0.00002 -0.00040 -0.00055 -0.00094 -3.12347 D47 1.21405 0.00002 -0.00314 0.00446 0.00134 1.21539 D48 -3.04002 0.00003 -0.00224 0.00554 0.00329 -3.03673 D49 -0.89833 -0.00003 -0.00155 0.00508 0.00352 -0.89481 D50 -2.98665 0.00007 -0.00361 0.00476 0.00117 -2.98548 D51 -0.95754 0.00008 -0.00271 0.00584 0.00312 -0.95441 D52 1.18415 0.00002 -0.00202 0.00538 0.00336 1.18750 D53 -0.87817 0.00001 -0.00310 0.00480 0.00171 -0.87646 D54 1.15094 0.00002 -0.00221 0.00589 0.00367 1.15461 D55 -2.99056 -0.00004 -0.00152 0.00542 0.00390 -2.98666 D56 1.91835 -0.00020 -0.00691 0.00954 0.00262 1.92097 D57 -0.08333 0.00004 -0.00647 0.00531 -0.00115 -0.08449 D58 -2.20563 -0.00029 -0.00682 0.00511 -0.00171 -2.20734 D59 -2.22434 0.00026 -0.00695 0.00870 0.00174 -2.22259 D60 2.05717 0.00050 -0.00650 0.00447 -0.00203 2.05514 D61 -0.06513 0.00017 -0.00686 0.00427 -0.00258 -0.06771 D62 -0.15662 -0.00013 -0.00656 0.00858 0.00201 -0.15461 D63 -2.15830 0.00011 -0.00611 0.00435 -0.00176 -2.16006 D64 2.00259 -0.00022 -0.00647 0.00415 -0.00232 2.00027 D65 -2.77497 0.00010 0.00205 0.00767 0.00973 -2.76524 D66 -0.62638 0.00007 0.00300 0.00557 0.00858 -0.61780 D67 1.38768 -0.00016 0.00306 0.00833 0.01139 1.39906 D68 1.42347 0.00022 0.00127 0.00740 0.00867 1.43214 D69 -2.71113 0.00019 0.00222 0.00530 0.00752 -2.70361 D70 -0.69707 -0.00004 0.00228 0.00805 0.01033 -0.68674 D71 -0.71521 0.00019 0.00086 0.00824 0.00909 -0.70612 D72 1.43338 0.00016 0.00181 0.00614 0.00794 1.44132 D73 -2.83575 -0.00007 0.00187 0.00889 0.01075 -2.82500 D74 0.58000 -0.00056 0.00483 -0.00563 -0.00080 0.57920 D75 -1.58191 -0.00014 0.00354 -0.00383 -0.00030 -1.58221 D76 2.68243 -0.00015 0.00344 -0.00633 -0.00288 2.67955 D77 2.58296 -0.00052 0.00354 -0.00819 -0.00466 2.57830 D78 0.42104 -0.00010 0.00225 -0.00639 -0.00416 0.41688 D79 -1.59780 -0.00011 0.00216 -0.00889 -0.00674 -1.60454 D80 -1.56826 -0.00036 0.00436 -0.00838 -0.00403 -1.57229 D81 2.55301 0.00006 0.00307 -0.00659 -0.00353 2.54948 D82 0.53416 0.00005 0.00298 -0.00908 -0.00611 0.52806 D83 -3.14106 -0.00005 0.00050 0.00073 0.00123 -3.13983 D84 -0.00690 -0.00002 0.00049 0.00164 0.00213 -0.00477 D85 -0.00048 -0.00007 0.00123 -0.00020 0.00103 0.00054 D86 3.13368 -0.00005 0.00121 0.00071 0.00192 3.13560 D87 -0.02647 0.00008 -0.00118 0.00046 -0.00072 -0.02719 D88 3.12278 0.00005 -0.00117 -0.00048 -0.00165 3.12113 D89 3.12737 0.00004 -0.00020 0.00110 0.00090 3.12827 D90 -0.00656 0.00002 -0.00019 0.00016 -0.00003 -0.00659 Item Value Threshold Converged? Maximum Force 0.002262 0.002500 YES RMS Force 0.000423 0.001667 YES Maximum Displacement 0.126894 0.010000 NO RMS Displacement 0.016056 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610027 0.000000 3 O 1.612200 2.467786 0.000000 4 O 1.631861 2.507627 2.591017 0.000000 5 O 6.962757 5.415162 7.714168 7.518328 0.000000 6 O 5.659546 4.445214 6.834563 6.213750 2.671540 7 O 4.449270 2.911692 5.067190 4.672210 3.294653 8 O 1.472706 2.663530 2.588910 2.606058 7.517071 9 O 6.467974 5.276265 7.447679 6.018892 4.261743 10 O 9.366643 8.291110 9.733274 8.640837 7.489026 11 N 6.618966 5.175251 7.169719 6.494576 3.576441 12 N 7.711158 6.547807 8.347499 7.091760 5.607886 13 C 2.634659 1.447707 3.851107 3.062460 4.555592 14 C 5.845888 4.286308 6.452087 6.045769 2.418480 15 C 3.920985 2.403876 4.830026 4.431541 3.099521 16 C 6.295022 4.780275 7.168187 6.576955 1.437075 17 C 5.166674 3.798724 6.264806 5.497442 2.423379 18 C 6.790400 5.513223 7.537890 6.372037 4.349640 19 C 8.441413 7.265453 8.844684 7.856645 6.300982 20 C 7.347248 5.931431 7.630795 7.229708 4.449982 21 C 8.208072 6.912379 8.438920 7.874151 5.709018 22 H 2.155423 3.310322 3.130579 0.969960 8.266154 23 H 2.167596 2.510725 0.970229 2.792903 7.490614 24 H 7.853765 6.326940 8.658356 8.356797 0.967008 25 H 6.136807 4.823816 7.155454 6.840546 2.085908 26 H 8.062605 7.022349 8.801634 7.281400 6.290460 27 H 2.837660 2.087260 4.239308 3.442000 4.831617 28 H 2.932074 2.082900 4.204588 2.733105 5.035999 29 H 6.323999 4.727241 6.724809 6.709790 2.338742 30 H 4.090669 2.579304 4.797393 4.950831 2.995130 31 H 7.096398 5.644335 8.047875 7.195851 2.093778 32 H 5.234952 4.046671 6.475429 5.261850 3.319299 33 H 7.404922 5.938795 7.535031 7.500969 4.298163 34 H 8.917281 7.647274 8.984935 8.615431 6.478634 6 7 8 9 10 6 O 0.000000 7 O 3.611705 0.000000 8 O 5.804291 5.475621 0.000000 9 O 4.332530 3.105532 7.339955 0.000000 10 O 8.603716 6.003491 10.631806 4.568241 0.000000 11 N 4.830445 2.338306 7.706788 2.308573 4.059451 12 N 6.397026 4.167029 8.840259 2.284206 2.285608 13 C 3.235730 2.410244 3.299823 4.206933 7.835656 14 C 3.649847 1.418240 6.797903 2.795885 5.512419 15 C 2.481204 1.435267 4.622835 3.660118 7.273099 16 C 2.468415 2.400645 6.966264 2.850561 6.447475 17 C 1.403672 2.356395 5.650369 3.101499 7.270422 18 C 5.031532 2.998938 7.829766 1.221641 3.588676 19 C 7.464436 4.841506 9.683031 3.618060 1.219185 20 C 6.060487 3.227242 8.554439 3.548995 3.574005 21 C 7.236781 4.366456 9.483606 4.070148 2.392856 22 H 6.733259 5.545457 2.614597 6.653523 9.361204 23 H 6.916826 4.658755 3.410672 7.092345 9.006677 24 H 3.093276 4.145244 8.357338 4.562921 7.715518 25 H 0.976160 3.789479 6.311611 4.821998 8.837972 26 H 6.793039 4.861253 9.136091 2.473606 2.478081 27 H 2.941312 3.344890 2.974927 4.834499 8.772718 28 H 3.745256 2.599808 3.711884 3.639231 7.228794 29 H 4.167468 2.076900 7.282052 3.833492 5.930215 30 H 2.634406 2.086893 4.668144 4.646403 8.047143 31 H 3.002115 3.201041 7.757805 2.459182 6.090261 32 H 2.026919 2.764485 5.714340 2.506453 6.966654 33 H 6.168315 3.337062 8.600878 4.385903 4.503674 34 H 8.173558 5.201373 10.240244 5.150474 2.702504 11 12 13 14 15 11 N 0.000000 12 N 2.334704 0.000000 13 C 4.543829 5.847373 0.000000 14 C 1.461440 3.683284 3.618801 0.000000 15 C 3.522389 5.260355 1.508937 2.323480 0.000000 16 C 2.569440 4.396611 3.753433 1.551767 2.405846 17 C 3.526298 5.080125 2.548168 2.435848 1.543801 18 C 1.404758 1.376694 4.684881 2.471421 3.970587 19 C 2.843401 1.413571 6.778784 4.296426 6.118129 20 C 1.382695 2.674864 5.570319 2.454599 4.565055 21 C 2.408534 2.385014 6.584324 3.717961 5.736763 22 H 7.337362 7.802770 3.737775 6.895633 5.189284 23 H 6.611445 7.763187 3.903195 6.011836 4.694780 24 H 4.038534 5.872854 5.380092 3.121438 3.969757 25 H 4.915638 6.715012 3.795040 3.625739 2.773412 26 H 3.241456 1.013146 6.240885 4.484537 5.819595 27 H 5.409884 6.695169 1.095412 4.389035 2.132135 28 H 4.363927 5.244895 1.094577 3.762417 2.150927 29 H 2.055670 4.389551 4.291779 1.096573 2.906524 30 H 4.153648 6.130031 2.142824 2.780860 1.100857 31 H 2.658677 4.014799 4.507363 2.216778 3.322382 32 H 3.645699 4.701719 2.651981 2.932504 2.168094 33 H 2.082159 3.755762 5.737200 2.571218 4.621253 34 H 3.387538 3.375450 7.457137 4.576504 6.600484 16 17 18 19 20 16 C 0.000000 17 C 1.548290 0.000000 18 C 3.066140 3.710056 0.000000 19 C 5.271029 6.128475 2.516524 0.000000 20 C 3.740997 4.793324 2.421990 2.426730 0.000000 21 C 4.916009 5.928109 2.848635 1.451856 1.349824 22 H 7.312512 6.132499 7.109064 8.625889 8.122993 23 H 6.908792 6.183404 7.039767 8.142982 6.939528 24 H 1.972408 3.039857 4.687416 6.573785 4.884797 25 H 2.428792 1.904387 5.346928 7.663211 6.026588 26 H 5.004809 5.524927 2.026231 2.069547 3.687882 27 H 4.176502 2.737098 5.483752 7.715805 6.516895 28 H 3.972080 2.851127 4.203410 6.257084 5.431186 29 H 2.141777 3.177828 3.340399 4.721199 2.480885 30 H 2.826228 2.178237 4.844579 6.862119 5.024740 31 H 1.088719 2.203400 2.784968 4.987779 3.866359 32 H 2.167443 1.092353 3.404970 5.908571 5.003292 33 H 3.909448 5.006390 3.363653 3.427113 1.083461 34 H 5.828674 6.887320 3.928992 2.185156 2.123966 21 22 23 24 25 21 C 0.000000 22 H 8.734763 0.000000 23 H 7.685940 3.511045 0.000000 24 H 6.053265 9.075539 8.442735 0.000000 25 H 7.273387 7.422102 7.196134 2.497010 0.000000 26 H 3.302950 7.899228 8.266169 6.500522 7.215635 27 H 7.563987 3.892185 4.515390 5.584087 3.591059 28 H 6.278529 3.369834 4.176697 5.787988 4.435028 29 H 3.829837 7.600496 6.237804 3.054975 3.892872 30 H 6.287253 5.709555 4.710732 3.924289 2.594817 31 H 4.853435 7.884005 7.775297 2.146107 3.075345 32 H 5.969261 5.809654 6.409285 3.780139 2.782738 33 H 2.129246 8.434002 6.826930 4.790613 5.984066 34 H 1.080415 9.495602 8.169972 6.813155 8.142056 26 27 28 29 30 26 H 0.000000 27 H 7.018472 0.000000 28 H 5.506329 1.793851 0.000000 29 H 5.285373 5.038551 4.615710 0.000000 30 H 6.771220 2.512905 3.053742 2.969327 0.000000 31 H 4.504175 4.889970 4.518418 2.870164 3.873876 32 H 4.963783 2.818185 2.540928 3.877755 3.059574 33 H 4.768346 6.670441 5.792291 2.130415 4.845246 34 H 4.215801 8.463927 7.198990 4.492596 7.053618 31 32 33 34 31 H 0.000000 32 H 2.377341 0.000000 33 H 4.240335 5.427676 0.000000 34 H 5.812271 6.996397 2.483196 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.068792 -1.077240 0.050684 2 8 0 -2.725636 -0.318669 0.511865 3 8 0 -4.388909 -1.916611 1.389404 4 8 0 -3.476768 -2.152918 -1.024209 5 8 0 1.183817 3.400714 0.966114 6 8 0 -0.782905 3.443545 -0.841453 7 8 0 0.114863 0.296809 0.687101 8 8 0 -5.208600 -0.291580 -0.451747 9 8 0 1.988016 0.250735 -1.789490 10 8 0 5.122260 -2.803141 -0.478312 11 7 0 2.433543 0.086695 0.469737 12 7 0 3.557062 -1.250038 -1.080002 13 6 0 -1.997575 0.468732 -0.460647 14 6 0 1.343264 0.991436 0.828263 15 6 0 -0.895174 1.216984 0.247675 16 6 0 1.233909 2.315112 0.025825 17 6 0 -0.144511 2.205170 -0.670647 18 6 0 2.609587 -0.272104 -0.876968 19 6 0 4.325427 -1.951513 -0.123064 20 6 0 3.122215 -0.572960 1.470953 21 6 0 4.040021 -1.534970 1.238156 22 1 0 -4.145943 -2.325451 -1.704840 23 1 0 -3.587965 -2.318257 1.761577 24 1 0 1.825391 4.072656 0.697822 25 1 0 -0.556884 3.954509 -0.041003 26 1 0 3.703836 -1.512243 -2.047562 27 1 0 -2.674622 1.192886 -0.926625 28 1 0 -1.578899 -0.196240 -1.222631 29 1 0 1.512471 1.271017 1.875008 30 1 0 -1.315392 1.756352 1.110453 31 1 0 2.045343 2.448529 -0.687677 32 1 0 -0.011747 1.756002 -1.657489 33 1 0 2.878586 -0.249314 2.475833 34 1 0 4.571370 -2.014842 2.047283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4008990 0.1477812 0.1217946 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1970.9850044603 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73109327 A.U. after 11 cycles Convg = 0.6930D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003066381 RMS 0.000544682 Step number 20 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.01D+00 RLast= 1.63D-01 DXMaxT set to 1.00D+00 Eigenvalues --- 0.00031 0.00231 0.00279 0.00375 0.00909 Eigenvalues --- 0.01623 0.02102 0.02435 0.02535 0.02615 Eigenvalues --- 0.02669 0.02683 0.02759 0.02810 0.02851 Eigenvalues --- 0.03231 0.03654 0.03798 0.04292 0.04566 Eigenvalues --- 0.04975 0.04998 0.05254 0.05426 0.05512 Eigenvalues --- 0.05801 0.05880 0.06055 0.06161 0.06642 Eigenvalues --- 0.07279 0.08009 0.09097 0.11008 0.11618 Eigenvalues --- 0.13626 0.13853 0.14137 0.14427 0.14760 Eigenvalues --- 0.15894 0.15990 0.16022 0.16054 0.16119 Eigenvalues --- 0.16862 0.17158 0.17691 0.19133 0.19924 Eigenvalues --- 0.20721 0.21463 0.22077 0.22260 0.22424 Eigenvalues --- 0.23059 0.24489 0.24999 0.25138 0.25578 Eigenvalues --- 0.26273 0.27558 0.28071 0.30618 0.33641 Eigenvalues --- 0.33934 0.34083 0.34249 0.34278 0.35036 Eigenvalues --- 0.37570 0.37604 0.39248 0.41157 0.42056 Eigenvalues --- 0.44856 0.47059 0.48454 0.49905 0.51180 Eigenvalues --- 0.51501 0.51519 0.53338 0.57185 0.57989 Eigenvalues --- 0.60843 0.61470 0.65591 0.70974 0.77158 Eigenvalues --- 0.91916 0.94019 0.95303 0.99452 1.00808 Eigenvalues --- 1.544131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS temporarily because of the coefficient check. E 4 DIIS coeff's: 0.93370 -0.30265 0.38654 -1.10973 0.48248 DIIS coeff's: 0.47659 0.14473 -0.04345 0.14985 -0.16155 DIIS coeff's: 0.07508 -0.13817 0.01602 0.55671 -0.27274 DIIS coeff's: -0.06204 -0.23698 0.13476 -0.02915 Cosine: 0.074 > 0.000 Length: 5.306 GDIIS step was calculated using 19 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.04030390 RMS(Int)= 0.00063083 Iteration 2 RMS(Cart)= 0.00098250 RMS(Int)= 0.00019516 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00019516 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04251 -0.00154 -0.00011 -0.00079 -0.00090 3.04161 R2 3.04662 -0.00267 0.00016 -0.00058 -0.00042 3.04620 R3 3.08377 -0.00307 0.00067 -0.00052 0.00015 3.08392 R4 2.78301 0.00129 0.00066 -0.00008 0.00058 2.78359 R5 2.73577 -0.00082 0.00045 -0.00039 0.00006 2.73583 R6 1.83347 0.00165 0.00225 -0.00092 0.00133 1.83479 R7 1.83296 0.00180 0.00237 -0.00096 0.00141 1.83437 R8 2.71568 -0.00070 -0.00221 -0.00013 -0.00234 2.71333 R9 1.82738 0.00041 0.00056 0.00020 0.00076 1.82814 R10 2.65256 0.00071 0.00004 0.00140 0.00144 2.65400 R11 1.84468 -0.00055 -0.00082 -0.00053 -0.00135 1.84332 R12 2.68009 -0.00046 -0.00348 0.00051 -0.00297 2.67712 R13 2.71226 -0.00065 -0.00015 -0.00034 -0.00030 2.71196 R14 2.30857 -0.00093 -0.00079 0.00058 -0.00021 2.30836 R15 2.30393 -0.00058 -0.00113 0.00059 -0.00054 2.30339 R16 2.76172 0.00038 0.00375 -0.00106 0.00269 2.76441 R17 2.65461 0.00013 -0.00026 -0.00030 -0.00055 2.65406 R18 2.61292 0.00097 0.00157 -0.00110 0.00049 2.61341 R19 2.60157 0.00207 0.00304 -0.00146 0.00160 2.60317 R20 2.67126 0.00047 0.00155 -0.00053 0.00101 2.67228 R21 1.91457 0.00103 0.00119 -0.00035 0.00084 1.91541 R22 2.85148 0.00002 0.00193 -0.00108 0.00085 2.85233 R23 2.07003 0.00009 -0.00026 0.00027 0.00000 2.07003 R24 2.06845 -0.00001 -0.00016 0.00010 -0.00006 2.06839 R25 2.93242 -0.00006 0.00016 -0.00089 -0.00096 2.93146 R26 2.07222 0.00005 0.00017 -0.00008 0.00009 2.07231 R27 2.91736 -0.00028 0.00089 -0.00079 0.00030 2.91766 R28 2.08032 -0.00004 -0.00094 0.00024 -0.00070 2.07962 R29 2.92584 -0.00063 -0.00060 -0.00009 -0.00083 2.92502 R30 2.05738 0.00053 0.00163 -0.00029 0.00134 2.05872 R31 2.06425 -0.00029 -0.00037 0.00019 -0.00018 2.06407 R32 2.74361 0.00214 0.00390 -0.00147 0.00241 2.74602 R33 2.55080 -0.00038 -0.00043 0.00011 -0.00033 2.55047 R34 2.04744 0.00079 0.00119 -0.00033 0.00087 2.04831 R35 2.04169 0.00084 0.00133 -0.00046 0.00087 2.04256 A1 1.74477 -0.00001 0.00188 -0.00135 0.00066 1.74543 A2 1.76868 -0.00043 0.00060 -0.00206 -0.00131 1.76736 A3 2.08523 0.00023 -0.00226 0.00220 -0.00010 2.08513 A4 1.85022 0.00038 0.00112 -0.00099 0.00036 1.85058 A5 1.99036 -0.00009 0.00015 0.00033 0.00044 1.99080 A6 1.99075 -0.00008 -0.00122 0.00117 -0.00007 1.99068 A7 2.07531 0.00110 0.00022 0.00072 0.00094 2.07625 A8 1.94995 0.00047 -0.00035 0.00150 0.00115 1.95110 A9 1.90622 0.00049 0.00257 -0.00134 0.00123 1.90745 A10 1.89680 -0.00058 0.00169 -0.00289 -0.00121 1.89559 A11 1.83042 0.00084 0.00288 0.00324 0.00612 1.83654 A12 1.90286 0.00003 0.00968 -0.00237 0.00631 1.90917 A13 2.07922 -0.00033 -0.00167 -0.00102 -0.00271 2.07651 A14 2.08206 0.00014 0.00193 0.00061 0.00252 2.08458 A15 2.10588 0.00022 0.00032 0.00024 0.00064 2.10652 A16 2.24819 -0.00001 -0.00003 -0.00021 -0.00021 2.24797 A17 2.00908 -0.00010 -0.00030 0.00022 -0.00010 2.00898 A18 2.02565 0.00011 0.00035 -0.00000 0.00033 2.02598 A19 1.89841 0.00023 0.00068 -0.00033 0.00036 1.89877 A20 1.91185 -0.00011 -0.00215 0.00155 -0.00062 1.91124 A21 1.90665 0.00011 0.00185 -0.00109 0.00077 1.90742 A22 1.90014 0.00010 0.00155 0.00018 0.00173 1.90187 A23 1.92686 -0.00046 -0.00281 -0.00018 -0.00295 1.92391 A24 1.91973 0.00012 0.00083 -0.00012 0.00072 1.92045 A25 1.89499 0.00078 0.00238 -0.00099 0.00162 1.89661 A26 1.88103 -0.00022 0.00044 0.00186 0.00144 1.88247 A27 1.93214 -0.00024 -0.00015 -0.00010 0.00002 1.93217 A28 2.04181 -0.00047 -0.00473 -0.00099 -0.00536 2.03645 A29 1.85136 -0.00053 -0.00332 0.00042 -0.00301 1.84835 A30 1.86190 0.00066 0.00537 -0.00021 0.00538 1.86728 A31 1.91764 -0.00020 -0.00174 -0.00090 -0.00249 1.91515 A32 1.82380 0.00019 0.00479 0.00104 0.00552 1.82933 A33 1.92069 0.00010 0.00044 -0.00059 -0.00016 1.92052 A34 1.97515 -0.00021 -0.00346 0.00026 -0.00296 1.97219 A35 1.90920 0.00016 0.00106 0.00012 0.00114 1.91034 A36 1.91579 -0.00005 -0.00093 0.00006 -0.00093 1.91486 A37 1.88440 0.00014 0.00806 -0.00466 0.00384 1.88824 A38 1.89330 -0.00034 -0.00655 0.00491 -0.00130 1.89199 A39 1.94144 -0.00014 -0.00107 -0.00061 -0.00194 1.93949 A40 1.80779 0.00020 0.00337 -0.00084 0.00155 1.80934 A41 1.97241 -0.00010 -0.00238 -0.00052 -0.00264 1.96977 A42 1.95783 0.00025 -0.00132 0.00174 0.00087 1.95870 A43 1.99979 -0.00043 -0.00385 -0.00294 -0.00657 1.99322 A44 1.97904 0.00033 0.00256 -0.00012 0.00281 1.98184 A45 1.88401 0.00033 0.00326 -0.00006 0.00304 1.88704 A46 1.78316 -0.00023 0.00040 0.00105 0.00064 1.78379 A47 1.91058 0.00017 0.00035 0.00158 0.00214 1.91272 A48 1.90432 -0.00020 -0.00297 0.00072 -0.00214 1.90218 A49 2.14482 0.00029 0.00027 -0.00033 -0.00025 2.14457 A50 2.14602 -0.00015 0.00016 0.00024 0.00021 2.14624 A51 1.99223 -0.00015 -0.00001 0.00013 0.00003 1.99225 A52 2.09976 0.00039 0.00085 -0.00028 0.00057 2.10034 A53 2.21690 0.00001 -0.00002 0.00006 0.00004 2.21694 A54 1.96652 -0.00041 -0.00082 0.00022 -0.00061 1.96591 A55 2.15770 0.00013 0.00038 -0.00061 -0.00020 2.15750 A56 2.00103 -0.00041 0.00027 -0.00070 -0.00044 2.00059 A57 2.12438 0.00028 -0.00064 0.00129 0.00064 2.12503 A58 2.09421 0.00021 0.00012 0.00022 0.00032 2.09453 A59 2.06922 -0.00030 -0.00084 0.00006 -0.00078 2.06844 A60 2.11974 0.00009 0.00071 -0.00027 0.00045 2.12019 D1 3.03355 0.00027 0.02802 -0.01178 0.01604 3.04959 D2 1.13614 -0.00002 0.02546 -0.00985 0.01581 1.15195 D3 -1.06693 0.00029 0.02819 -0.01111 0.01708 -1.04985 D4 -0.75300 0.00021 -0.01104 0.00660 -0.00434 -0.75734 D5 1.07884 -0.00015 -0.00901 0.00367 -0.00543 1.07341 D6 -2.99946 -0.00002 -0.00957 0.00464 -0.00495 -3.00441 D7 -2.60483 -0.00007 -0.00755 0.00257 -0.00506 -2.60989 D8 1.86396 -0.00001 -0.01051 0.00502 -0.00542 1.85854 D9 -0.34068 -0.00014 -0.01077 0.00455 -0.00621 -0.34690 D10 3.01330 0.00023 0.02017 -0.00847 0.01171 3.02501 D11 0.93831 0.00003 0.01918 -0.00941 0.00977 0.94808 D12 -1.16554 -0.00011 0.01836 -0.00954 0.00879 -1.15674 D13 2.28558 0.00018 -0.13507 0.06821 -0.06634 2.21924 D14 -2.04929 0.00032 -0.13009 0.06733 -0.06330 -2.11260 D15 0.11203 0.00031 -0.13692 0.07251 -0.06439 0.04765 D16 1.40285 -0.00040 0.02879 -0.00838 0.02010 1.42295 D17 -0.63512 -0.00004 0.02926 -0.00756 0.02192 -0.61321 D18 -2.74695 -0.00023 0.02896 -0.00836 0.02069 -2.72626 D19 -2.54824 0.00013 0.04180 -0.00383 0.03804 -2.51019 D20 -0.32080 -0.00009 0.03774 -0.00447 0.03340 -0.28740 D21 1.70935 0.00044 0.04451 -0.00370 0.04072 1.75006 D22 2.72094 -0.00011 -0.03399 0.00168 -0.03245 2.68850 D23 0.59680 0.00013 -0.03172 0.00124 -0.03084 0.56595 D24 -1.45897 0.00003 -0.03354 0.00088 -0.03272 -1.49169 D25 1.24242 0.00008 -0.01089 0.00188 -0.00940 1.23302 D26 -0.88998 0.00007 -0.00998 0.00092 -0.00878 -0.89876 D27 -2.96363 -0.00009 -0.01166 0.00148 -0.01017 -2.97381 D28 -1.70907 -0.00008 -0.01465 0.00281 -0.01216 -1.72123 D29 2.44172 -0.00008 -0.01374 0.00185 -0.01154 2.43017 D30 0.36806 -0.00024 -0.01542 0.00241 -0.01293 0.35513 D31 0.14671 0.00009 -0.00080 -0.00184 -0.00277 0.14394 D32 -3.01048 -0.00030 -0.00464 0.00087 -0.00370 -3.01418 D33 3.09554 0.00023 0.00311 -0.00275 0.00023 3.09577 D34 -0.06165 -0.00015 -0.00073 -0.00004 -0.00070 -0.06235 D35 3.00914 0.00014 0.00369 -0.00061 0.00311 3.01225 D36 -0.14544 0.00020 0.00618 -0.00244 0.00374 -0.14169 D37 0.06062 0.00005 0.00019 0.00048 0.00067 0.06129 D38 -3.09396 0.00011 0.00268 -0.00135 0.00130 -3.09265 D39 -3.11881 -0.00022 -0.00325 0.00232 -0.00106 -3.11988 D40 0.03839 0.00016 0.00026 -0.00038 -0.00012 0.03827 D41 -0.00340 -0.00023 -0.00252 0.00254 -0.00012 -0.00352 D42 -3.12938 0.00015 0.00099 -0.00017 0.00082 -3.12856 D43 3.13220 -0.00006 0.00140 -0.00079 0.00055 3.13275 D44 -0.00826 -0.00004 0.00067 0.00030 0.00090 -0.00737 D45 0.01699 -0.00005 0.00066 -0.00101 -0.00040 0.01660 D46 -3.12347 -0.00003 -0.00007 0.00009 -0.00005 -3.12352 D47 1.21539 0.00003 -0.00219 0.00161 -0.00052 1.21487 D48 -3.03673 0.00001 0.00051 0.00248 0.00293 -3.03380 D49 -0.89481 -0.00008 -0.00230 0.00283 0.00051 -0.89430 D50 -2.98548 0.00009 -0.00353 0.00340 -0.00005 -2.98554 D51 -0.95441 0.00007 -0.00083 0.00427 0.00339 -0.95102 D52 1.18750 -0.00001 -0.00363 0.00462 0.00098 1.18849 D53 -0.87646 0.00002 -0.00322 0.00326 0.00010 -0.87636 D54 1.15461 0.00000 -0.00052 0.00412 0.00355 1.15816 D55 -2.98666 -0.00009 -0.00333 0.00447 0.00114 -2.98552 D56 1.92097 -0.00018 -0.03018 0.00920 -0.02106 1.89991 D57 -0.08449 0.00006 -0.02799 0.00598 -0.02192 -0.10641 D58 -2.20734 -0.00032 -0.02739 0.00470 -0.02254 -2.22987 D59 -2.22259 0.00035 -0.03014 0.00869 -0.02153 -2.24412 D60 2.05514 0.00059 -0.02795 0.00547 -0.02239 2.03274 D61 -0.06771 0.00021 -0.02735 0.00419 -0.02301 -0.09072 D62 -0.15461 -0.00014 -0.03315 0.00846 -0.02472 -0.17933 D63 -2.16006 0.00010 -0.03096 0.00524 -0.02558 -2.18564 D64 2.00027 -0.00028 -0.03036 0.00396 -0.02620 1.97407 D65 -2.76524 -0.00002 0.01328 0.00270 0.01617 -2.74906 D66 -0.61780 -0.00001 0.01457 0.00164 0.01643 -0.60138 D67 1.39906 -0.00028 0.01145 0.00363 0.01518 1.41425 D68 1.43214 0.00021 0.01426 0.00300 0.01727 1.44941 D69 -2.70361 0.00023 0.01554 0.00193 0.01753 -2.68608 D70 -0.68674 -0.00005 0.01242 0.00392 0.01628 -0.67046 D71 -0.70612 0.00018 0.01594 0.00261 0.01855 -0.68757 D72 1.44132 0.00020 0.01723 0.00155 0.01880 1.46012 D73 -2.82500 -0.00008 0.01411 0.00353 0.01756 -2.80744 D74 0.57920 -0.00070 -0.00345 -0.00415 -0.00758 0.57163 D75 -1.58221 -0.00021 -0.00043 -0.00120 -0.00152 -1.58374 D76 2.67955 -0.00021 0.00024 -0.00380 -0.00339 2.67616 D77 2.57830 -0.00059 0.00474 -0.00779 -0.00303 2.57527 D78 0.41688 -0.00010 0.00775 -0.00483 0.00302 0.41990 D79 -1.60454 -0.00009 0.00842 -0.00743 0.00115 -1.60338 D80 -1.57229 -0.00045 0.00337 -0.00801 -0.00477 -1.57706 D81 2.54948 0.00004 0.00638 -0.00505 0.00128 2.55076 D82 0.52806 0.00004 0.00705 -0.00765 -0.00059 0.52747 D83 -3.13983 -0.00007 -0.00183 0.00136 -0.00053 -3.14035 D84 -0.00477 -0.00005 -0.00300 0.00190 -0.00115 -0.00592 D85 0.00054 -0.00009 -0.00107 0.00018 -0.00090 -0.00036 D86 3.13560 -0.00007 -0.00224 0.00071 -0.00152 3.13408 D87 -0.02719 0.00010 0.00075 -0.00056 0.00023 -0.02696 D88 3.12113 0.00008 0.00199 -0.00111 0.00087 3.12201 D89 3.12827 0.00004 -0.00188 0.00142 -0.00044 3.12783 D90 -0.00659 0.00002 -0.00064 0.00086 0.00020 -0.00639 Item Value Threshold Converged? Maximum Force 0.003066 0.002500 NO RMS Force 0.000545 0.001667 YES Maximum Displacement 0.184533 0.010000 NO RMS Displacement 0.040483 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609553 0.000000 3 O 1.611977 2.467938 0.000000 4 O 1.631941 2.505974 2.591258 0.000000 5 O 6.970186 5.419549 7.718256 7.513740 0.000000 6 O 5.663888 4.442117 6.827421 6.233499 2.669979 7 O 4.442842 2.909576 5.067028 4.654027 3.285063 8 O 1.473013 2.663297 2.589339 2.606319 7.535681 9 O 6.369665 5.201445 7.379829 5.907554 4.263876 10 O 9.299062 8.258902 9.714408 8.518399 7.498233 11 N 6.587815 5.160560 7.164066 6.428451 3.584527 12 N 7.629999 6.498283 8.307245 6.970334 5.615503 13 C 2.634994 1.447738 3.852350 3.070859 4.556269 14 C 5.840241 4.287922 6.457521 6.016445 2.420437 15 C 3.922306 2.404579 4.830132 4.431702 3.099035 16 C 6.291945 4.779787 7.169072 6.564094 1.435834 17 C 5.165968 3.797717 6.263633 5.501787 2.420894 18 C 6.716177 5.462891 7.496298 6.268676 4.355409 19 C 8.383114 7.237980 8.830382 7.746744 6.310487 20 C 7.338111 5.939701 7.652623 7.171445 4.459732 21 C 8.184002 6.911437 8.454526 7.794705 5.718697 22 H 2.156869 3.311135 3.129637 0.970705 8.268403 23 H 2.168669 2.513980 0.970930 2.791902 7.490965 24 H 7.874950 6.341556 8.669426 8.363487 0.967410 25 H 6.161623 4.839319 7.167176 6.870653 2.084238 26 H 7.958869 6.956123 8.741929 7.140713 6.297023 27 H 2.841845 2.086847 4.237432 3.463602 4.839602 28 H 2.929311 2.083456 4.211063 2.740057 5.026431 29 H 6.344614 4.752761 6.752665 6.695828 2.350937 30 H 4.096277 2.580815 4.794999 4.952937 3.006009 31 H 7.089282 5.642666 8.048556 7.180085 2.091884 32 H 5.226794 4.042894 6.473550 5.265026 3.315260 33 H 7.425195 5.970984 7.582134 7.468538 4.307934 34 H 8.908063 7.659855 9.018087 8.544166 6.489728 6 7 8 9 10 6 O 0.000000 7 O 3.610179 0.000000 8 O 5.809005 5.470529 0.000000 9 O 4.297694 3.092161 7.219786 0.000000 10 O 8.582937 6.009833 10.545495 4.569709 0.000000 11 N 4.822625 2.339569 7.672537 2.308062 4.059999 12 N 6.371901 4.166804 8.740051 2.285001 2.286216 13 C 3.237523 2.408387 3.293120 4.119928 7.784907 14 C 3.651478 1.416668 6.796010 2.792630 5.514812 15 C 2.476739 1.435107 4.625067 3.611307 7.258566 16 C 2.470932 2.400239 6.964770 2.848002 6.440752 17 C 1.404436 2.361419 5.645682 3.060477 7.246646 18 C 5.007615 2.993456 7.740751 1.221532 3.589868 19 C 7.446849 4.847667 9.610438 3.619184 1.218901 20 C 6.059427 3.236612 8.546219 3.549128 3.574779 21 C 7.229547 4.375860 9.455174 4.070615 2.393796 22 H 6.762545 5.528807 2.617048 6.528677 9.211210 23 H 6.912006 4.661777 3.412430 7.046675 9.010086 24 H 3.138343 4.129863 8.397660 4.570117 7.688596 25 H 0.975445 3.791991 6.345083 4.796463 8.828908 26 H 6.760635 4.858804 9.005293 2.474682 2.479520 27 H 2.945988 3.344391 2.970503 4.738241 8.712617 28 H 3.751863 2.594628 3.694905 3.532410 7.146731 29 H 4.184616 2.075585 7.316373 3.831605 5.929847 30 H 2.620676 2.086359 4.682450 4.610706 8.056745 31 H 3.007783 3.207274 7.747104 2.478943 6.076410 32 H 2.029686 2.779170 5.691134 2.450542 6.925974 33 H 6.176985 3.348881 8.629833 4.385767 4.505193 34 H 8.170937 5.213738 10.229741 5.151394 2.703121 11 12 13 14 15 11 N 0.000000 12 N 2.335188 0.000000 13 C 4.515303 5.782949 0.000000 14 C 1.462862 3.684233 3.612538 0.000000 15 C 3.515376 5.234092 1.509389 2.327286 0.000000 16 C 2.565974 4.391228 3.748409 1.551260 2.406248 17 C 3.513917 5.051127 2.546186 2.436587 1.543961 18 C 1.404469 1.377540 4.621126 2.470442 3.940294 19 C 2.844203 1.414108 6.733109 4.299091 6.105776 20 C 1.382955 2.675898 5.559736 2.457869 4.573210 21 C 2.408483 2.386039 6.562597 3.720703 5.739011 22 H 7.263798 7.660105 3.747979 6.866281 5.193513 23 H 6.614892 7.744985 3.910450 6.019317 4.697326 24 H 4.015336 5.858330 5.397102 3.100319 3.981156 25 H 4.916365 6.700672 3.811994 3.632961 2.781926 26 H 3.242198 1.013592 6.161371 4.485044 5.784468 27 H 5.381574 6.622145 1.095414 4.386454 2.133798 28 H 4.311035 5.151721 1.094545 3.739860 2.149171 29 H 2.054664 4.389114 4.307892 1.096618 2.929502 30 H 4.168373 6.123856 2.143777 2.801057 1.100489 31 H 2.650757 4.010363 4.500505 2.215011 3.324046 32 H 3.623986 4.656931 2.645451 2.931220 2.169733 33 H 2.082467 3.757199 5.748514 2.574723 4.643610 34 H 3.388169 3.376661 7.446058 4.580366 6.610440 16 17 18 19 20 16 C 0.000000 17 C 1.547852 0.000000 18 C 3.061790 3.680742 0.000000 19 C 5.265057 6.107221 2.517642 0.000000 20 C 3.736465 4.788173 2.422406 2.427925 0.000000 21 C 4.909785 5.916733 2.849201 1.453131 1.349650 22 H 7.302082 6.140564 6.991974 8.493988 8.055486 23 H 6.912239 6.187298 7.016480 8.147766 6.967907 24 H 1.970795 3.061638 4.678294 6.547164 4.847365 25 H 2.430863 1.908797 5.332546 7.656849 6.035175 26 H 4.999541 5.489858 2.027276 2.070586 3.689364 27 H 4.174332 2.734428 5.414666 7.663316 6.507213 28 H 3.956966 2.847752 4.114654 6.180381 5.391486 29 H 2.145457 3.191811 3.338991 4.721141 2.479784 30 H 2.836208 2.177422 4.832588 6.873922 5.059780 31 H 1.089427 2.204165 2.787382 4.974534 3.848812 32 H 2.165406 1.092258 3.362678 5.871422 4.986608 33 H 3.905862 5.011087 3.364060 3.428993 1.083919 34 H 5.823043 6.880383 3.930015 2.186189 2.124461 21 22 23 24 25 21 C 0.000000 22 H 8.639811 0.000000 23 H 7.713042 3.508204 0.000000 24 H 6.015695 9.092637 8.444534 0.000000 25 H 7.276879 7.463013 7.205267 2.538706 0.000000 26 H 3.304672 7.731645 8.233739 6.492929 7.194341 27 H 7.540194 3.918908 4.519138 5.618230 3.615329 28 H 6.225330 3.373869 4.192850 5.791564 4.449308 29 H 3.828652 7.589159 6.259642 3.026085 3.917912 30 H 6.316951 5.718557 4.706097 3.947117 2.601455 31 H 4.834218 7.868003 7.781780 2.139986 3.074497 32 H 5.943792 5.812151 6.418466 3.798541 2.784369 33 H 2.129850 8.396325 6.873766 4.745252 6.002147 34 H 1.080877 9.408297 8.212365 6.770431 8.150643 26 27 28 29 30 26 H 0.000000 27 H 6.925845 0.000000 28 H 5.399185 1.794280 0.000000 29 H 5.285151 5.063174 4.609552 0.000000 30 H 6.753518 2.515868 3.052769 3.018017 0.000000 31 H 4.504434 4.883234 4.501255 2.863628 3.883423 32 H 4.911800 2.803447 2.535989 3.885152 3.057972 33 H 4.770214 6.686014 5.774020 2.128894 4.897596 34 H 4.217691 8.451837 7.154812 4.492269 7.093594 31 32 33 34 31 H 0.000000 32 H 2.375775 0.000000 33 H 4.220303 5.421884 0.000000 34 H 5.790546 6.974785 2.484511 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.045372 -1.079801 0.051705 2 8 0 -2.722089 -0.291986 0.519605 3 8 0 -4.405021 -1.858507 1.416527 4 8 0 -3.411512 -2.199360 -0.952307 5 8 0 1.198613 3.426889 0.931400 6 8 0 -0.767064 3.444885 -0.875413 7 8 0 0.111632 0.333371 0.730754 8 8 0 -5.172014 -0.325754 -0.524367 9 8 0 1.918068 0.212353 -1.775957 10 8 0 5.070467 -2.835294 -0.488919 11 7 0 2.424118 0.089752 0.472605 12 7 0 3.497430 -1.285161 -1.080042 13 6 0 -1.977388 0.471012 -0.459783 14 6 0 1.349973 1.012978 0.838435 15 6 0 -0.889730 1.241325 0.248647 16 6 0 1.246797 2.323156 0.014300 17 6 0 -0.129459 2.208151 -0.684654 18 6 0 2.560934 -0.296855 -0.870656 19 6 0 4.288122 -1.972228 -0.130071 20 6 0 3.135457 -0.554236 1.468517 21 6 0 4.040936 -1.526405 1.230712 22 1 0 -4.058236 -2.412532 -1.644098 23 1 0 -3.615332 -2.241419 1.831827 24 1 0 1.884646 4.062999 0.685217 25 1 0 -0.530025 3.978528 -0.094050 26 1 0 3.616507 -1.567043 -2.046340 27 1 0 -2.647964 1.179026 -0.958758 28 1 0 -1.540109 -0.212601 -1.194282 29 1 0 1.544017 1.302885 1.878085 30 1 0 -1.325813 1.802522 1.088865 31 1 0 2.062418 2.440169 -0.698387 32 1 0 0.006648 1.741679 -1.662870 33 1 0 2.919697 -0.208966 2.473065 34 1 0 4.590808 -1.994529 2.034948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3975856 0.1496569 0.1227801 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1973.4771948360 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73106518 A.U. after 12 cycles Convg = 0.7449D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003092422 RMS 0.000495419 Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-6.55D-01 RLast= 1.77D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00022 0.00226 0.00290 0.00376 0.00871 Eigenvalues --- 0.01612 0.02114 0.02444 0.02517 0.02619 Eigenvalues --- 0.02672 0.02678 0.02762 0.02811 0.02851 Eigenvalues --- 0.03179 0.03645 0.03929 0.04315 0.04606 Eigenvalues --- 0.04957 0.05042 0.05244 0.05420 0.05508 Eigenvalues --- 0.05806 0.05876 0.06031 0.06176 0.06641 Eigenvalues --- 0.07244 0.07990 0.08963 0.10933 0.11593 Eigenvalues --- 0.13763 0.14023 0.14191 0.14435 0.15020 Eigenvalues --- 0.15974 0.16005 0.16019 0.16061 0.16190 Eigenvalues --- 0.16586 0.17077 0.17994 0.19050 0.19914 Eigenvalues --- 0.20686 0.21438 0.22073 0.22243 0.22414 Eigenvalues --- 0.23093 0.24495 0.24981 0.25134 0.25445 Eigenvalues --- 0.26113 0.27590 0.28116 0.30666 0.33622 Eigenvalues --- 0.33932 0.33999 0.34251 0.34281 0.35046 Eigenvalues --- 0.36993 0.37584 0.38952 0.41211 0.42285 Eigenvalues --- 0.44855 0.46765 0.48454 0.49645 0.50912 Eigenvalues --- 0.51517 0.51598 0.52506 0.56757 0.57346 Eigenvalues --- 0.60538 0.61159 0.64829 0.70604 0.77161 Eigenvalues --- 0.91158 0.93964 0.95042 0.99483 1.00445 Eigenvalues --- 1.228251000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.932 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 6 Maximum step size ( 0.500) exceeded in Quadratic search. -- Step size scaled by 0.822 Iteration 1 RMS(Cart)= 0.04767555 RMS(Int)= 0.00967591 Iteration 2 RMS(Cart)= 0.00931177 RMS(Int)= 0.00035866 Iteration 3 RMS(Cart)= 0.00035507 RMS(Int)= 0.00001599 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001598 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04161 -0.00143 0.00000 0.00098 0.00098 3.04260 R2 3.04620 -0.00256 0.00000 0.00201 0.00201 3.04821 R3 3.08392 -0.00309 0.00000 0.00446 0.00446 3.08838 R4 2.78359 0.00092 0.00000 -0.00098 -0.00098 2.78261 R5 2.73583 -0.00091 0.00000 0.00193 0.00193 2.73776 R6 1.83479 0.00094 0.00000 -0.00166 -0.00166 1.83313 R7 1.83437 0.00104 0.00000 -0.00163 -0.00163 1.83274 R8 2.71333 0.00012 0.00000 0.00224 0.00224 2.71558 R9 1.82814 -0.00015 0.00000 0.00060 0.00060 1.82874 R10 2.65400 -0.00006 0.00000 0.00102 0.00102 2.65502 R11 1.84332 -0.00007 0.00000 0.00071 0.00071 1.84404 R12 2.67712 -0.00007 0.00000 0.00164 0.00165 2.67876 R13 2.71196 -0.00014 0.00000 0.00014 0.00016 2.71212 R14 2.30836 -0.00093 0.00000 0.00096 0.00096 2.30932 R15 2.30339 -0.00039 0.00000 0.00067 0.00067 2.30406 R16 2.76441 0.00114 0.00000 -0.00176 -0.00176 2.76265 R17 2.65406 0.00031 0.00000 0.00097 0.00097 2.65503 R18 2.61341 0.00069 0.00000 -0.00130 -0.00130 2.61211 R19 2.60317 0.00146 0.00000 -0.00358 -0.00358 2.59960 R20 2.67228 0.00002 0.00000 0.00016 0.00015 2.67243 R21 1.91541 0.00065 0.00000 -0.00095 -0.00095 1.91446 R22 2.85233 -0.00001 0.00000 -0.00006 -0.00006 2.85227 R23 2.07003 0.00004 0.00000 0.00018 0.00018 2.07021 R24 2.06839 0.00003 0.00000 -0.00052 -0.00052 2.06787 R25 2.93146 0.00050 0.00000 -0.00454 -0.00456 2.92690 R26 2.07231 -0.00006 0.00000 -0.00042 -0.00042 2.07189 R27 2.91766 -0.00021 0.00000 -0.00037 -0.00037 2.91730 R28 2.07962 0.00001 0.00000 0.00040 0.00040 2.08002 R29 2.92502 -0.00055 0.00000 0.00284 0.00283 2.92784 R30 2.05872 0.00023 0.00000 -0.00107 -0.00107 2.05765 R31 2.06407 -0.00065 0.00000 -0.00002 -0.00002 2.06405 R32 2.74602 0.00122 0.00000 -0.00406 -0.00406 2.74196 R33 2.55047 -0.00031 0.00000 0.00087 0.00087 2.55134 R34 2.04831 0.00050 0.00000 -0.00103 -0.00103 2.04728 R35 2.04256 0.00052 0.00000 -0.00098 -0.00098 2.04158 A1 1.74543 -0.00006 0.00000 -0.00156 -0.00156 1.74387 A2 1.76736 -0.00022 0.00000 0.00249 0.00249 1.76986 A3 2.08513 0.00022 0.00000 0.00061 0.00061 2.08574 A4 1.85058 0.00025 0.00000 -0.00075 -0.00075 1.84983 A5 1.99080 -0.00019 0.00000 0.00141 0.00141 1.99221 A6 1.99068 -0.00000 0.00000 -0.00217 -0.00217 1.98851 A7 2.07625 0.00093 0.00000 -0.00150 -0.00150 2.07475 A8 1.95110 0.00032 0.00000 -0.00328 -0.00328 1.94782 A9 1.90745 0.00026 0.00000 -0.00345 -0.00345 1.90401 A10 1.89559 0.00007 0.00000 -0.00670 -0.00670 1.88889 A11 1.83654 -0.00035 0.00000 -0.00325 -0.00325 1.83329 A12 1.90917 0.00014 0.00000 0.00019 0.00018 1.90935 A13 2.07651 0.00145 0.00000 0.00006 0.00004 2.07655 A14 2.08458 -0.00113 0.00000 -0.00110 -0.00112 2.08346 A15 2.10652 -0.00031 0.00000 -0.00051 -0.00052 2.10600 A16 2.24797 0.00013 0.00000 -0.00012 -0.00012 2.24785 A17 2.00898 -0.00014 0.00000 0.00129 0.00129 2.01028 A18 2.02598 0.00001 0.00000 -0.00118 -0.00118 2.02480 A19 1.89877 0.00016 0.00000 -0.00012 -0.00012 1.89865 A20 1.91124 -0.00007 0.00000 0.00090 0.00090 1.91213 A21 1.90742 0.00005 0.00000 -0.00193 -0.00193 1.90549 A22 1.90187 0.00004 0.00000 -0.00131 -0.00131 1.90056 A23 1.92391 -0.00027 0.00000 0.00231 0.00231 1.92621 A24 1.92045 0.00008 0.00000 0.00016 0.00016 1.92061 A25 1.89661 0.00062 0.00000 -0.00283 -0.00281 1.89380 A26 1.88247 -0.00056 0.00000 0.00118 0.00114 1.88360 A27 1.93217 -0.00013 0.00000 0.00216 0.00217 1.93434 A28 2.03645 0.00071 0.00000 -0.00094 -0.00093 2.03552 A29 1.84835 -0.00093 0.00000 0.00304 0.00304 1.85138 A30 1.86728 0.00026 0.00000 -0.00237 -0.00236 1.86492 A31 1.91515 0.00004 0.00000 0.00096 0.00096 1.91611 A32 1.82933 0.00026 0.00000 0.00124 0.00123 1.83056 A33 1.92052 -0.00011 0.00000 -0.00225 -0.00225 1.91828 A34 1.97219 -0.00023 0.00000 0.00056 0.00057 1.97275 A35 1.91034 0.00012 0.00000 -0.00163 -0.00163 1.90870 A36 1.91486 -0.00007 0.00000 0.00115 0.00115 1.91601 A37 1.88824 0.00022 0.00000 -0.01591 -0.01592 1.87232 A38 1.89199 -0.00079 0.00000 0.01634 0.01637 1.90836 A39 1.93949 0.00009 0.00000 -0.00095 -0.00107 1.93843 A40 1.80934 0.00047 0.00000 0.00154 0.00154 1.81088 A41 1.96977 -0.00022 0.00000 -0.00075 -0.00077 1.96900 A42 1.95870 0.00022 0.00000 0.00005 0.00004 1.95873 A43 1.99322 0.00006 0.00000 -0.00084 -0.00081 1.99242 A44 1.98184 -0.00004 0.00000 -0.00329 -0.00327 1.97857 A45 1.88704 0.00009 0.00000 -0.00503 -0.00504 1.88201 A46 1.78379 -0.00025 0.00000 0.00234 0.00228 1.78608 A47 1.91272 0.00010 0.00000 0.00293 0.00292 1.91564 A48 1.90218 0.00003 0.00000 0.00482 0.00481 1.90699 A49 2.14457 0.00071 0.00000 -0.00108 -0.00109 2.14348 A50 2.14624 -0.00072 0.00000 0.00098 0.00097 2.14721 A51 1.99225 -0.00000 0.00000 0.00017 0.00017 1.99243 A52 2.10034 0.00034 0.00000 -0.00182 -0.00182 2.09852 A53 2.21694 0.00002 0.00000 0.00093 0.00094 2.21788 A54 1.96591 -0.00035 0.00000 0.00088 0.00088 1.96679 A55 2.15750 0.00038 0.00000 -0.00016 -0.00016 2.15734 A56 2.00059 -0.00048 0.00000 0.00103 0.00103 2.00162 A57 2.12503 0.00010 0.00000 -0.00091 -0.00091 2.12412 A58 2.09453 0.00015 0.00000 -0.00024 -0.00024 2.09429 A59 2.06844 -0.00024 0.00000 0.00158 0.00158 2.07002 A60 2.12019 0.00009 0.00000 -0.00132 -0.00132 2.11887 D1 3.04959 0.00018 0.00000 -0.03941 -0.03941 3.01017 D2 1.15195 -0.00002 0.00000 -0.03883 -0.03883 1.11311 D3 -1.04985 0.00002 0.00000 -0.03847 -0.03847 -1.08832 D4 -0.75734 0.00013 0.00000 0.02310 0.02310 -0.73425 D5 1.07341 -0.00006 0.00000 0.02504 0.02504 1.09844 D6 -3.00441 0.00000 0.00000 0.02262 0.02262 -2.98179 D7 -2.60989 -0.00012 0.00000 0.02693 0.02693 -2.58297 D8 1.85854 -0.00006 0.00000 0.02795 0.02795 1.88649 D9 -0.34690 -0.00000 0.00000 0.02819 0.02819 -0.31871 D10 3.02501 0.00011 0.00000 -0.04200 -0.04200 2.98300 D11 0.94808 -0.00000 0.00000 -0.04088 -0.04088 0.90721 D12 -1.15674 -0.00009 0.00000 -0.04043 -0.04043 -1.19717 D13 2.21924 0.00018 0.00000 0.26463 0.26473 2.48397 D14 -2.11260 0.00045 0.00000 0.26659 0.26650 -1.84610 D15 0.04765 0.00025 0.00000 0.27725 0.27724 0.32488 D16 1.42295 -0.00041 0.00000 -0.06056 -0.06057 1.36238 D17 -0.61321 -0.00009 0.00000 -0.06064 -0.06062 -0.67383 D18 -2.72626 -0.00017 0.00000 -0.06107 -0.06107 -2.78733 D19 -2.51019 -0.00095 0.00000 -0.00364 -0.00364 -2.51383 D20 -0.28740 -0.00003 0.00000 -0.00590 -0.00590 -0.29330 D21 1.75006 -0.00012 0.00000 -0.00686 -0.00687 1.74319 D22 2.68850 -0.00003 0.00000 -0.00136 -0.00137 2.68713 D23 0.56595 0.00008 0.00000 -0.00326 -0.00327 0.56268 D24 -1.49169 0.00008 0.00000 -0.00419 -0.00419 -1.49589 D25 1.23302 0.00022 0.00000 -0.00617 -0.00618 1.22684 D26 -0.89876 -0.00004 0.00000 -0.00478 -0.00477 -0.90353 D27 -2.97381 -0.00012 0.00000 -0.00343 -0.00343 -2.97724 D28 -1.72123 0.00013 0.00000 0.00317 0.00316 -1.71807 D29 2.43017 -0.00013 0.00000 0.00456 0.00457 2.43475 D30 0.35513 -0.00021 0.00000 0.00591 0.00591 0.36104 D31 0.14394 0.00024 0.00000 0.00577 0.00578 0.14972 D32 -3.01418 -0.00011 0.00000 0.01003 0.01003 -3.00415 D33 3.09577 0.00025 0.00000 -0.00376 -0.00375 3.09202 D34 -0.06235 -0.00010 0.00000 0.00050 0.00050 -0.06185 D35 3.01225 0.00027 0.00000 -0.00976 -0.00976 3.00249 D36 -0.14169 0.00031 0.00000 -0.01292 -0.01292 -0.15461 D37 0.06129 -0.00002 0.00000 -0.00031 -0.00031 0.06097 D38 -3.09265 0.00002 0.00000 -0.00347 -0.00347 -3.09612 D39 -3.11988 -0.00017 0.00000 0.00497 0.00497 -3.11491 D40 0.03827 0.00016 0.00000 0.00072 0.00072 0.03899 D41 -0.00352 -0.00021 0.00000 0.00463 0.00463 0.00111 D42 -3.12856 0.00013 0.00000 0.00039 0.00039 -3.12818 D43 3.13275 -0.00006 0.00000 -0.00212 -0.00212 3.13063 D44 -0.00737 -0.00006 0.00000 -0.00193 -0.00193 -0.00930 D45 0.01660 -0.00003 0.00000 -0.00181 -0.00181 0.01479 D46 -3.12352 -0.00002 0.00000 -0.00162 -0.00162 -3.12514 D47 1.21487 -0.00012 0.00000 -0.00343 -0.00343 1.21144 D48 -3.03380 0.00008 0.00000 -0.00091 -0.00091 -3.03472 D49 -0.89430 -0.00008 0.00000 -0.00024 -0.00024 -0.89453 D50 -2.98554 -0.00008 0.00000 -0.00318 -0.00318 -2.98871 D51 -0.95102 0.00013 0.00000 -0.00066 -0.00066 -0.95168 D52 1.18849 -0.00004 0.00000 0.00002 0.00002 1.18850 D53 -0.87636 -0.00011 0.00000 -0.00239 -0.00238 -0.87874 D54 1.15816 0.00009 0.00000 0.00013 0.00013 1.15829 D55 -2.98552 -0.00007 0.00000 0.00081 0.00081 -2.98471 D56 1.89991 -0.00050 0.00000 0.02498 0.02495 1.92486 D57 -0.10641 0.00008 0.00000 0.01242 0.01242 -0.09399 D58 -2.22987 -0.00037 0.00000 0.01178 0.01179 -2.21808 D59 -2.24412 0.00037 0.00000 0.02152 0.02150 -2.22263 D60 2.03274 0.00094 0.00000 0.00896 0.00896 2.04171 D61 -0.09072 0.00049 0.00000 0.00832 0.00834 -0.08239 D62 -0.17933 -0.00019 0.00000 0.02309 0.02307 -0.15626 D63 -2.18564 0.00038 0.00000 0.01053 0.01054 -2.17511 D64 1.97407 -0.00007 0.00000 0.00989 0.00991 1.98399 D65 -2.74906 0.00030 0.00000 0.01384 0.01384 -2.73523 D66 -0.60138 0.00011 0.00000 0.01092 0.01092 -0.59045 D67 1.41425 0.00006 0.00000 0.01876 0.01876 1.43301 D68 1.44941 0.00022 0.00000 0.01158 0.01158 1.46099 D69 -2.68608 0.00003 0.00000 0.00866 0.00866 -2.67742 D70 -0.67046 -0.00002 0.00000 0.01650 0.01650 -0.65396 D71 -0.68757 0.00027 0.00000 0.01245 0.01245 -0.67512 D72 1.46012 0.00008 0.00000 0.00954 0.00953 1.46965 D73 -2.80744 0.00003 0.00000 0.01738 0.01737 -2.79007 D74 0.57163 -0.00039 0.00000 -0.00430 -0.00429 0.56733 D75 -1.58374 -0.00027 0.00000 -0.00303 -0.00303 -1.58677 D76 2.67616 -0.00027 0.00000 -0.00946 -0.00945 2.66671 D77 2.57527 -0.00025 0.00000 -0.01473 -0.01473 2.56054 D78 0.41990 -0.00013 0.00000 -0.01346 -0.01347 0.40643 D79 -1.60338 -0.00013 0.00000 -0.01989 -0.01989 -1.62327 D80 -1.57706 -0.00009 0.00000 -0.01464 -0.01466 -1.59172 D81 2.55076 0.00002 0.00000 -0.01337 -0.01339 2.53736 D82 0.52747 0.00002 0.00000 -0.01979 -0.01981 0.50766 D83 -3.14035 -0.00008 0.00000 0.00218 0.00218 -3.13817 D84 -0.00592 -0.00004 0.00000 0.00425 0.00425 -0.00167 D85 -0.00036 -0.00008 0.00000 0.00198 0.00198 0.00162 D86 3.13408 -0.00004 0.00000 0.00405 0.00405 3.13813 D87 -0.02696 0.00012 0.00000 -0.00108 -0.00108 -0.02804 D88 3.12201 0.00007 0.00000 -0.00322 -0.00322 3.11879 D89 3.12783 0.00008 0.00000 0.00228 0.00228 3.13011 D90 -0.00639 0.00004 0.00000 0.00014 0.00014 -0.00625 Item Value Threshold Converged? Maximum Force 0.003092 0.002500 NO RMS Force 0.000495 0.001667 YES Maximum Displacement 0.381393 0.010000 NO RMS Displacement 0.051749 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.610072 0.000000 3 O 1.613042 2.467539 0.000000 4 O 1.634300 2.510766 2.593263 0.000000 5 O 6.985854 5.441643 7.746010 7.540873 0.000000 6 O 5.653466 4.447225 6.836917 6.202348 2.687253 7 O 4.455936 2.908969 5.063840 4.706585 3.286683 8 O 1.472495 2.663787 2.591005 2.606082 7.533299 9 O 6.381220 5.190666 7.353957 5.932023 4.260179 10 O 9.305735 8.228838 9.654687 8.589705 7.478012 11 N 6.606353 5.156444 7.151586 6.497595 3.561992 12 N 7.641607 6.477365 8.264138 7.028016 5.599397 13 C 2.635151 1.448762 3.850453 3.051505 4.577276 14 C 5.852108 4.288596 6.456713 6.068078 2.405394 15 C 3.919830 2.405274 4.832401 4.437771 3.118425 16 C 6.295079 4.782401 7.172302 6.579697 1.437021 17 C 5.162368 3.798724 6.264940 5.491384 2.437263 18 C 6.732112 5.452089 7.470084 6.321189 4.342541 19 C 8.393477 7.213603 8.782168 7.821053 6.288825 20 C 7.355536 5.930944 7.634692 7.258203 4.431221 21 C 8.198770 6.894533 8.420873 7.884189 5.692560 22 H 2.156010 3.307051 3.141148 0.969843 8.272349 23 H 2.166804 2.501236 0.970050 2.801831 7.513585 24 H 7.808503 6.298506 8.645956 8.316983 0.967728 25 H 6.105292 4.801909 7.132731 6.812216 2.120614 26 H 7.969356 6.933188 8.692477 7.186435 6.285566 27 H 2.825597 2.088452 4.239423 3.399170 4.865776 28 H 2.945867 2.082749 4.199744 2.734075 5.042304 29 H 6.354400 4.755030 6.758928 6.755779 2.323632 30 H 4.079892 2.579905 4.802144 4.950889 3.035986 31 H 7.088236 5.638144 8.041391 7.185816 2.091740 32 H 5.227439 4.043197 6.469749 5.249830 3.328600 33 H 7.447302 5.971081 7.579675 7.565234 4.275190 34 H 8.923395 7.642557 8.984363 8.643697 6.459515 6 7 8 9 10 6 O 0.000000 7 O 3.608442 0.000000 8 O 5.793226 5.476126 0.000000 9 O 4.314262 3.086244 7.261851 0.000000 10 O 8.590424 5.994765 10.577782 4.568144 0.000000 11 N 4.823093 2.337145 7.692405 2.308278 4.058737 12 N 6.382257 4.155154 8.778702 2.284347 2.285404 13 C 3.243837 2.409243 3.309593 4.113871 7.767358 14 C 3.646275 1.417540 6.797587 2.792123 5.511331 15 C 2.476371 1.435194 4.615053 3.609403 7.247342 16 C 2.470005 2.399919 6.961827 2.847117 6.440258 17 C 1.404976 2.362446 5.643437 3.070170 7.250931 18 C 5.018428 2.987417 7.777411 1.222039 3.587501 19 C 7.452618 4.834329 9.640144 3.618549 1.219254 20 C 6.055274 3.231201 8.557874 3.548630 3.574008 21 C 7.229427 4.366731 9.473068 4.070111 2.392694 22 H 6.700881 5.572846 2.608699 6.560449 9.313771 23 H 6.911250 4.647628 3.410210 6.990907 8.920622 24 H 2.962407 4.148880 8.279205 4.582971 7.813402 25 H 0.975823 3.765835 6.269991 4.821876 8.839993 26 H 6.776687 4.847215 9.054186 2.475067 2.476642 27 H 2.954148 3.344696 2.974754 4.737019 8.699996 28 H 3.761405 2.598691 3.748863 3.525471 7.131591 29 H 4.168649 2.077691 7.301126 3.831884 5.930897 30 H 2.617113 2.084996 4.637735 4.610923 8.044304 31 H 3.012684 3.202205 7.749756 2.472267 6.078227 32 H 2.026519 2.791900 5.707482 2.477352 6.950251 33 H 6.167634 3.349565 8.632759 4.385575 4.503512 34 H 8.167312 5.204415 10.242940 5.150385 2.703347 11 12 13 14 15 11 N 0.000000 12 N 2.334171 0.000000 13 C 4.514581 5.771036 0.000000 14 C 1.461929 3.681504 3.613693 0.000000 15 C 3.514767 5.226837 1.509356 2.328212 0.000000 16 C 2.562379 4.389965 3.749368 1.548846 2.409476 17 C 3.517793 5.057360 2.546474 2.437341 1.543767 18 C 1.404984 1.375648 4.616169 2.470101 3.938270 19 C 2.842693 1.414189 6.719279 4.295505 6.096403 20 C 1.382269 2.674830 5.555733 2.455666 4.569202 21 C 2.408180 2.385008 6.553802 3.718609 5.732414 22 H 7.335287 7.738771 3.716990 6.908570 5.181516 23 H 6.586142 7.671325 3.889821 6.009821 4.690408 24 H 4.111058 5.944434 5.327858 3.165846 3.933352 25 H 4.914663 6.716371 3.784240 3.619298 2.750778 26 H 3.241403 1.013089 6.148619 4.482939 5.777706 27 H 5.381881 6.615157 1.095510 4.386983 2.132882 28 H 4.313807 5.141363 1.094267 3.743661 2.150594 29 H 2.055977 4.389587 4.308578 1.096396 2.928403 30 H 4.167283 6.116660 2.142710 2.802464 1.100698 31 H 2.645400 4.008547 4.494601 2.211888 3.322821 32 H 3.646242 4.682579 2.643303 2.945902 2.171690 33 H 2.082100 3.755673 5.750357 2.573982 4.643299 34 H 3.386801 3.375761 7.436943 4.577117 6.602802 16 17 18 19 20 16 C 0.000000 17 C 1.549347 0.000000 18 C 3.060830 3.688949 0.000000 19 C 5.263722 6.111390 2.515942 0.000000 20 C 3.733176 4.789390 2.421901 2.426266 0.000000 21 C 4.908355 5.919502 2.848230 1.450982 1.350111 22 H 7.300414 6.109500 7.054876 8.592485 8.148908 23 H 6.905066 6.175331 6.963471 8.072698 6.938157 24 H 1.967589 2.964423 4.742212 6.668168 4.982862 25 H 2.445605 1.907277 5.347943 7.664563 6.024890 26 H 4.999693 5.498485 2.025998 2.069529 3.687810 27 H 4.175917 2.734040 5.413514 7.653776 6.503907 28 H 3.956579 2.850044 4.111193 6.169601 5.392146 29 H 2.141403 3.186849 3.340565 4.721522 2.481404 30 H 2.845542 2.178251 4.831239 6.863299 5.053882 31 H 1.088861 2.205092 2.782931 4.974944 3.846622 32 H 2.170264 1.092249 3.389817 5.896017 5.007065 33 H 3.901954 5.010974 3.363822 3.426389 1.083374 34 H 5.820224 6.881252 3.928536 2.184827 2.123666 21 22 23 24 25 21 C 0.000000 22 H 8.745839 0.000000 23 H 7.662026 3.530343 0.000000 24 H 6.159246 9.005883 8.440656 0.000000 25 H 7.273451 7.373205 7.167870 2.394948 0.000000 26 H 3.302416 7.803438 8.148700 6.561834 7.218691 27 H 7.533639 3.831195 4.504203 5.512315 3.589688 28 H 6.220868 3.370519 4.152209 5.730796 4.433207 29 H 3.830934 7.636302 6.267056 3.130479 3.888508 30 H 6.308352 5.691255 4.715682 3.904553 2.555766 31 H 4.834693 7.859630 7.759456 2.156014 3.112782 32 H 5.966770 5.780704 6.395912 3.702325 2.788904 33 H 2.129275 8.494187 6.868974 4.892034 5.980955 34 H 1.080359 9.526432 8.165172 6.927567 8.141282 26 27 28 29 30 26 H 0.000000 27 H 6.919209 0.000000 28 H 5.386663 1.794231 0.000000 29 H 5.285718 5.061194 4.613800 0.000000 30 H 6.747195 2.513576 3.052947 3.016371 0.000000 31 H 4.503541 4.879513 4.491948 2.862393 3.890366 32 H 4.938707 2.794681 2.538897 3.893815 3.058113 33 H 4.768258 6.686515 5.780911 2.131220 4.894678 34 H 4.215562 8.444305 7.150860 4.493171 7.083013 31 32 33 34 31 H 0.000000 32 H 2.377475 0.000000 33 H 4.217396 5.439846 0.000000 34 H 5.790306 6.996295 2.482357 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.053726 -1.072999 0.063605 2 8 0 -2.703646 -0.323305 0.519210 3 8 0 -4.359804 -1.928394 1.396468 4 8 0 -3.477190 -2.138969 -1.032867 5 8 0 1.226599 3.417457 0.933159 6 8 0 -0.778949 3.442883 -0.855264 7 8 0 0.123789 0.328167 0.727285 8 8 0 -5.196554 -0.279407 -0.418470 9 8 0 1.920062 0.206503 -1.779407 10 8 0 5.066065 -2.841432 -0.482989 11 7 0 2.435205 0.099208 0.468094 12 7 0 3.498986 -1.288147 -1.078505 13 6 0 -1.968868 0.451146 -0.460198 14 6 0 1.357818 1.017758 0.832432 15 6 0 -0.885951 1.228373 0.247873 16 6 0 1.247312 2.321619 0.003783 17 6 0 -0.136469 2.205302 -0.683311 18 6 0 2.567520 -0.296828 -0.873408 19 6 0 4.289302 -1.972127 -0.125876 20 6 0 3.147310 -0.540227 1.465439 21 6 0 4.049381 -1.516967 1.230817 22 1 0 -4.148745 -2.284525 -1.717281 23 1 0 -3.551763 -2.321375 1.762026 24 1 0 1.731532 4.148766 0.550108 25 1 0 -0.579852 3.946495 -0.043497 26 1 0 3.615759 -1.577138 -2.042454 27 1 0 -2.646719 1.156239 -0.953658 28 1 0 -1.530177 -0.226698 -1.198777 29 1 0 1.550726 1.315794 1.869758 30 1 0 -1.326062 1.781596 1.091546 31 1 0 2.056461 2.434248 -0.716085 32 1 0 -0.012103 1.753108 -1.669750 33 1 0 2.938798 -0.186672 2.468046 34 1 0 4.601592 -1.978596 2.036508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3986088 0.1492889 0.1225763 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1973.1433357144 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73124378 A.U. after 12 cycles Convg = 0.8505D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004404862 RMS 0.000676668 Step number 22 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.13D+00 RLast= 5.00D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00017 0.00219 0.00285 0.00362 0.01079 Eigenvalues --- 0.01654 0.02136 0.02451 0.02540 0.02624 Eigenvalues --- 0.02670 0.02684 0.02761 0.02810 0.02855 Eigenvalues --- 0.03176 0.03639 0.03945 0.04325 0.04590 Eigenvalues --- 0.04943 0.05160 0.05279 0.05415 0.05519 Eigenvalues --- 0.05810 0.05876 0.06035 0.06194 0.06591 Eigenvalues --- 0.07339 0.08023 0.08909 0.11063 0.11597 Eigenvalues --- 0.13713 0.14007 0.14174 0.14438 0.15086 Eigenvalues --- 0.15977 0.15987 0.16033 0.16066 0.16229 Eigenvalues --- 0.16751 0.17085 0.17932 0.19061 0.19920 Eigenvalues --- 0.20624 0.21449 0.22082 0.22216 0.22409 Eigenvalues --- 0.23093 0.24447 0.24762 0.25107 0.25416 Eigenvalues --- 0.26122 0.27622 0.28134 0.30675 0.33623 Eigenvalues --- 0.33929 0.34011 0.34251 0.34281 0.35156 Eigenvalues --- 0.37112 0.37563 0.38964 0.41226 0.42763 Eigenvalues --- 0.44842 0.47057 0.48453 0.49553 0.50917 Eigenvalues --- 0.51520 0.51846 0.52561 0.56945 0.57337 Eigenvalues --- 0.60574 0.61144 0.65354 0.70356 0.77147 Eigenvalues --- 0.89632 0.93968 0.95289 0.99542 1.00562 Eigenvalues --- 1.303001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.961 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.67217 0.32783 Cosine: 0.961 > 0.500 Length: 0.832 GDIIS step was calculated using 2 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.02429491 RMS(Int)= 0.00052215 Iteration 2 RMS(Cart)= 0.00059662 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00001824 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001824 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04260 -0.00147 -0.00032 -0.00181 -0.00213 3.04047 R2 3.04821 -0.00332 -0.00066 -0.00106 -0.00172 3.04648 R3 3.08838 -0.00440 -0.00146 0.00122 -0.00024 3.08814 R4 2.78261 0.00160 0.00032 -0.00028 0.00004 2.78266 R5 2.73776 -0.00129 -0.00063 0.00017 -0.00047 2.73730 R6 1.83313 0.00185 0.00055 -0.00074 -0.00020 1.83293 R7 1.83274 0.00191 0.00053 -0.00049 0.00005 1.83278 R8 2.71558 -0.00091 -0.00074 -0.00083 -0.00156 2.71401 R9 1.82874 0.00044 -0.00020 0.00168 0.00148 1.83022 R10 2.65502 0.00085 -0.00033 0.00223 0.00189 2.65691 R11 1.84404 -0.00061 -0.00023 -0.00018 -0.00042 1.84362 R12 2.67876 -0.00036 -0.00054 -0.00121 -0.00174 2.67702 R13 2.71212 -0.00062 -0.00005 -0.00049 -0.00056 2.71156 R14 2.30932 -0.00127 -0.00031 0.00040 0.00009 2.30940 R15 2.30406 -0.00067 -0.00022 0.00018 -0.00004 2.30402 R16 2.76265 0.00087 0.00058 0.00086 0.00143 2.76408 R17 2.65503 0.00012 -0.00032 0.00038 0.00006 2.65509 R18 2.61211 0.00110 0.00042 -0.00030 0.00012 2.61223 R19 2.59960 0.00254 0.00117 -0.00140 -0.00023 2.59937 R20 2.67243 0.00032 -0.00005 0.00006 0.00001 2.67244 R21 1.91446 0.00108 0.00031 -0.00010 0.00021 1.91467 R22 2.85227 0.00001 0.00002 0.00057 0.00059 2.85286 R23 2.07021 0.00006 -0.00006 0.00024 0.00018 2.07039 R24 2.06787 0.00006 0.00017 -0.00041 -0.00024 2.06762 R25 2.92690 0.00044 0.00150 -0.00500 -0.00347 2.92342 R26 2.07189 0.00003 0.00014 -0.00013 0.00000 2.07189 R27 2.91730 -0.00022 0.00012 0.00024 0.00033 2.91763 R28 2.08002 -0.00002 -0.00013 -0.00009 -0.00022 2.07980 R29 2.92784 -0.00092 -0.00093 0.00213 0.00121 2.92905 R30 2.05765 0.00072 0.00035 0.00042 0.00077 2.05842 R31 2.06405 -0.00063 0.00001 -0.00061 -0.00060 2.06345 R32 2.74196 0.00243 0.00133 -0.00156 -0.00023 2.74173 R33 2.55134 -0.00049 -0.00029 0.00026 -0.00002 2.55132 R34 2.04728 0.00085 0.00034 -0.00022 0.00012 2.04739 R35 2.04158 0.00088 0.00032 -0.00012 0.00020 2.04178 A1 1.74387 -0.00003 0.00051 -0.00033 0.00018 1.74406 A2 1.76986 -0.00042 -0.00082 0.00131 0.00050 1.77035 A3 2.08574 0.00024 -0.00020 0.00036 0.00016 2.08590 A4 1.84983 0.00045 0.00025 0.00014 0.00039 1.85022 A5 1.99221 -0.00022 -0.00046 0.00111 0.00065 1.99286 A6 1.98851 -0.00000 0.00071 -0.00237 -0.00166 1.98685 A7 2.07475 0.00125 0.00049 0.00147 0.00196 2.07671 A8 1.94782 0.00060 0.00107 -0.00084 0.00023 1.94806 A9 1.90401 0.00050 0.00113 -0.00148 -0.00035 1.90366 A10 1.88889 -0.00044 0.00220 -0.00794 -0.00575 1.88315 A11 1.83329 0.00052 0.00107 0.00255 0.00362 1.83691 A12 1.90935 0.00010 -0.00006 0.00454 0.00437 1.91372 A13 2.07655 0.00052 -0.00001 -0.00023 -0.00024 2.07631 A14 2.08346 -0.00049 0.00037 -0.00020 0.00018 2.08364 A15 2.10600 0.00001 0.00017 -0.00022 -0.00005 2.10594 A16 2.24785 0.00004 0.00004 -0.00004 0.00000 2.24785 A17 2.01028 -0.00017 -0.00042 0.00062 0.00019 2.01047 A18 2.02480 0.00012 0.00039 -0.00057 -0.00018 2.02462 A19 1.89865 0.00017 0.00004 0.00056 0.00060 1.89925 A20 1.91213 -0.00008 -0.00029 0.00060 0.00030 1.91243 A21 1.90549 0.00014 0.00063 -0.00079 -0.00016 1.90534 A22 1.90056 0.00007 0.00043 0.00013 0.00056 1.90112 A23 1.92621 -0.00040 -0.00076 -0.00079 -0.00155 1.92467 A24 1.92061 0.00011 -0.00005 0.00030 0.00025 1.92086 A25 1.89380 0.00091 0.00092 0.00027 0.00120 1.89500 A26 1.88360 -0.00047 -0.00037 0.00199 0.00159 1.88519 A27 1.93434 -0.00028 -0.00071 0.00080 0.00010 1.93444 A28 2.03552 0.00014 0.00030 -0.00322 -0.00289 2.03263 A29 1.85138 -0.00093 -0.00100 -0.00161 -0.00261 1.84878 A30 1.86492 0.00059 0.00077 0.00183 0.00260 1.86752 A31 1.91611 -0.00022 -0.00031 -0.00053 -0.00081 1.91531 A32 1.83056 0.00030 -0.00040 0.00631 0.00582 1.83637 A33 1.91828 0.00007 0.00074 -0.00274 -0.00199 1.91629 A34 1.97275 -0.00017 -0.00019 -0.00232 -0.00246 1.97030 A35 1.90870 0.00021 0.00054 -0.00073 -0.00022 1.90849 A36 1.91601 -0.00019 -0.00038 0.00015 -0.00023 1.91578 A37 1.87232 0.00034 0.00522 -0.01240 -0.00719 1.86513 A38 1.90836 -0.00081 -0.00537 0.01096 0.00560 1.91396 A39 1.93843 -0.00009 0.00035 -0.00238 -0.00203 1.93639 A40 1.81088 0.00036 -0.00051 0.00392 0.00337 1.81425 A41 1.96900 -0.00019 0.00025 -0.00142 -0.00115 1.96785 A42 1.95873 0.00039 -0.00001 0.00153 0.00154 1.96027 A43 1.99242 -0.00027 0.00026 -0.00545 -0.00514 1.98728 A44 1.97857 0.00030 0.00107 -0.00094 0.00017 1.97874 A45 1.88201 0.00024 0.00165 -0.00417 -0.00253 1.87947 A46 1.78608 -0.00025 -0.00075 0.00330 0.00245 1.78852 A47 1.91564 0.00016 -0.00096 0.00492 0.00397 1.91961 A48 1.90699 -0.00022 -0.00158 0.00326 0.00170 1.90869 A49 2.14348 0.00061 0.00036 -0.00029 0.00007 2.14355 A50 2.14721 -0.00051 -0.00032 0.00020 -0.00012 2.14709 A51 1.99243 -0.00010 -0.00006 0.00011 0.00006 1.99248 A52 2.09852 0.00056 0.00060 -0.00083 -0.00024 2.09828 A53 2.21788 -0.00004 -0.00031 0.00060 0.00029 2.21817 A54 1.96679 -0.00052 -0.00029 0.00023 -0.00006 1.96673 A55 2.15734 0.00035 0.00005 -0.00023 -0.00018 2.15716 A56 2.00162 -0.00055 -0.00034 -0.00002 -0.00035 2.00126 A57 2.12412 0.00021 0.00030 0.00023 0.00053 2.12464 A58 2.09429 0.00021 0.00008 0.00012 0.00020 2.09449 A59 2.07002 -0.00037 -0.00052 0.00056 0.00005 2.07007 A60 2.11887 0.00016 0.00043 -0.00068 -0.00025 2.11862 D1 3.01017 0.00045 0.01292 -0.02114 -0.00822 3.00196 D2 1.11311 0.00009 0.01273 -0.02153 -0.00880 1.10431 D3 -1.08832 0.00029 0.01261 -0.01973 -0.00712 -1.09544 D4 -0.73425 0.00017 -0.00757 0.01658 0.00901 -0.72524 D5 1.09844 -0.00017 -0.00821 0.01791 0.00971 1.10815 D6 -2.98179 0.00002 -0.00742 0.01572 0.00830 -2.97349 D7 -2.58297 -0.00014 -0.00883 0.01932 0.01050 -2.57247 D8 1.88649 -0.00009 -0.00916 0.01918 0.01002 1.89651 D9 -0.31871 -0.00015 -0.00924 0.01926 0.01002 -0.30869 D10 2.98300 0.00025 0.01377 -0.02605 -0.01228 2.97072 D11 0.90721 0.00011 0.01340 -0.02690 -0.01350 0.89371 D12 -1.19717 -0.00005 0.01325 -0.02715 -0.01390 -1.21107 D13 2.48397 0.00012 -0.08679 0.17359 0.08681 2.57078 D14 -1.84610 0.00033 -0.08737 0.17712 0.08975 -1.75635 D15 0.32488 0.00019 -0.09089 0.18517 0.09427 0.41916 D16 1.36238 -0.00066 0.01986 -0.05230 -0.03248 1.32990 D17 -0.67383 -0.00037 0.01987 -0.05207 -0.03216 -0.70599 D18 -2.78733 -0.00046 0.02002 -0.05267 -0.03264 -2.81997 D19 -2.51383 -0.00056 0.00119 0.01525 0.01646 -2.49737 D20 -0.29330 -0.00009 0.00193 0.01276 0.01472 -0.27858 D21 1.74319 0.00018 0.00225 0.01658 0.01884 1.76204 D22 2.68713 -0.00005 0.00045 -0.02506 -0.02462 2.66251 D23 0.56268 0.00009 0.00107 -0.02571 -0.02468 0.53799 D24 -1.49589 0.00012 0.00138 -0.02801 -0.02664 -1.52253 D25 1.22684 0.00021 0.00203 -0.01195 -0.00994 1.21690 D26 -0.90353 0.00000 0.00156 -0.01253 -0.01096 -0.91449 D27 -2.97724 -0.00016 0.00112 -0.01174 -0.01062 -2.98786 D28 -1.71807 0.00001 -0.00104 -0.00822 -0.00927 -1.72734 D29 2.43475 -0.00020 -0.00150 -0.00880 -0.01029 2.42446 D30 0.36104 -0.00035 -0.00194 -0.00801 -0.00995 0.35108 D31 0.14972 0.00020 -0.00189 0.00098 -0.00092 0.14880 D32 -3.00415 -0.00032 -0.00329 0.00313 -0.00015 -3.00430 D33 3.09202 0.00034 0.00123 -0.00280 -0.00157 3.09045 D34 -0.06185 -0.00018 -0.00016 -0.00064 -0.00080 -0.06265 D35 3.00249 0.00028 0.00320 -0.00371 -0.00051 3.00198 D36 -0.15461 0.00037 0.00423 -0.00529 -0.00106 -0.15567 D37 0.06097 0.00003 0.00010 0.00009 0.00019 0.06116 D38 -3.09612 0.00011 0.00114 -0.00150 -0.00036 -3.09648 D39 -3.11491 -0.00029 -0.00163 0.00323 0.00160 -3.11331 D40 0.03899 0.00022 -0.00024 0.00107 0.00083 0.03982 D41 0.00111 -0.00033 -0.00152 0.00380 0.00228 0.00339 D42 -3.12818 0.00018 -0.00013 0.00164 0.00151 -3.12666 D43 3.13063 -0.00007 0.00069 -0.00212 -0.00142 3.12921 D44 -0.00930 -0.00007 0.00063 -0.00083 -0.00019 -0.00949 D45 0.01479 -0.00003 0.00059 -0.00271 -0.00211 0.01268 D46 -3.12514 -0.00002 0.00053 -0.00142 -0.00089 -3.12603 D47 1.21144 -0.00002 0.00112 -0.00433 -0.00317 1.20826 D48 -3.03472 0.00011 0.00030 0.00177 0.00204 -3.03267 D49 -0.89453 -0.00010 0.00008 -0.00017 -0.00009 -0.89463 D50 -2.98871 0.00002 0.00104 -0.00320 -0.00213 -2.99084 D51 -0.95168 0.00015 0.00022 0.00290 0.00309 -0.94860 D52 1.18850 -0.00007 -0.00001 0.00096 0.00095 1.18945 D53 -0.87874 -0.00005 0.00078 -0.00324 -0.00242 -0.88116 D54 1.15829 0.00008 -0.00004 0.00287 0.00280 1.16109 D55 -2.98471 -0.00014 -0.00027 0.00093 0.00066 -2.98405 D56 1.92486 -0.00049 -0.00818 0.01439 0.00621 1.93107 D57 -0.09399 0.00012 -0.00407 0.00543 0.00137 -0.09262 D58 -2.21808 -0.00048 -0.00387 0.00182 -0.00204 -2.22012 D59 -2.22263 0.00044 -0.00705 0.01409 0.00704 -2.21559 D60 2.04171 0.00105 -0.00294 0.00513 0.00220 2.04391 D61 -0.08239 0.00045 -0.00273 0.00152 -0.00121 -0.08360 D62 -0.15626 -0.00022 -0.00756 0.01140 0.00384 -0.15242 D63 -2.17511 0.00038 -0.00345 0.00244 -0.00100 -2.17611 D64 1.98399 -0.00022 -0.00325 -0.00117 -0.00441 1.97957 D65 -2.73523 0.00003 -0.00454 0.03056 0.02603 -2.70919 D66 -0.59045 0.00009 -0.00358 0.02864 0.02506 -0.56539 D67 1.43301 -0.00022 -0.00615 0.03608 0.02993 1.46294 D68 1.46099 0.00019 -0.00380 0.02844 0.02465 1.48563 D69 -2.67742 0.00025 -0.00284 0.02652 0.02367 -2.65375 D70 -0.65396 -0.00006 -0.00541 0.03395 0.02854 -0.62542 D71 -0.67512 0.00019 -0.00408 0.03088 0.02679 -0.64833 D72 1.46965 0.00024 -0.00313 0.02896 0.02582 1.49548 D73 -2.79007 -0.00006 -0.00569 0.03640 0.03069 -2.75939 D74 0.56733 -0.00076 0.00141 -0.01747 -0.01607 0.55126 D75 -1.58677 -0.00043 0.00099 -0.01250 -0.01152 -1.59829 D76 2.66671 -0.00040 0.00310 -0.02109 -0.01799 2.64872 D77 2.56054 -0.00053 0.00483 -0.02503 -0.02022 2.54032 D78 0.40643 -0.00020 0.00442 -0.02006 -0.01566 0.39077 D79 -1.62327 -0.00018 0.00652 -0.02865 -0.02213 -1.64540 D80 -1.59172 -0.00032 0.00480 -0.02342 -0.01862 -1.61034 D81 2.53736 0.00001 0.00439 -0.01845 -0.01407 2.52330 D82 0.50766 0.00004 0.00650 -0.02704 -0.02053 0.48712 D83 -3.13817 -0.00011 -0.00072 0.00155 0.00084 -3.13733 D84 -0.00167 -0.00008 -0.00139 0.00296 0.00157 -0.00010 D85 0.00162 -0.00012 -0.00065 0.00016 -0.00049 0.00113 D86 3.13813 -0.00009 -0.00133 0.00157 0.00024 3.13837 D87 -0.02804 0.00015 0.00035 0.00015 0.00050 -0.02754 D88 3.11879 0.00012 0.00105 -0.00130 -0.00025 3.11854 D89 3.13011 0.00006 -0.00075 0.00185 0.00110 3.13121 D90 -0.00625 0.00003 -0.00005 0.00039 0.00035 -0.00590 Item Value Threshold Converged? Maximum Force 0.004405 0.002500 NO RMS Force 0.000677 0.001667 YES Maximum Displacement 0.115917 0.010000 NO RMS Displacement 0.024207 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608945 0.000000 3 O 1.612130 2.466169 0.000000 4 O 1.634173 2.510310 2.592816 0.000000 5 O 7.005892 5.463237 7.769902 7.554112 0.000000 6 O 5.654820 4.449204 6.837113 6.205142 2.689661 7 O 4.456737 2.906843 5.059300 4.719670 3.282950 8 O 1.472518 2.662941 2.590785 2.604590 7.554292 9 O 6.320812 5.136125 7.289470 5.865249 4.265079 10 O 9.270147 8.197607 9.609887 8.555095 7.465497 11 N 6.593369 5.143988 7.136194 6.487374 3.550709 12 N 7.596788 6.437491 8.211628 6.981014 5.592280 13 C 2.635476 1.448515 3.848922 3.047614 4.592027 14 C 5.852185 4.288974 6.456381 6.071728 2.396871 15 C 3.919022 2.405851 4.831564 4.440335 3.132920 16 C 6.293489 4.783212 7.172677 6.574867 1.436195 17 C 5.159537 3.797833 6.262736 5.488734 2.441953 18 C 6.690749 5.414113 7.423459 6.278085 4.338612 19 C 8.364416 7.187361 8.745720 7.793840 6.276075 20 C 7.358358 5.932722 7.636373 7.266468 4.413263 21 C 8.192614 6.887873 8.411229 7.883459 5.675041 22 H 2.155668 3.303872 3.144822 0.969867 8.278722 23 H 2.166057 2.496818 0.969946 2.805931 7.531558 24 H 7.789489 6.287018 8.640853 8.293608 0.968512 25 H 6.087768 4.785836 7.112819 6.799557 2.141297 26 H 7.909966 6.882003 8.623917 7.120852 6.281650 27 H 2.821593 2.088525 4.238570 3.382332 4.888475 28 H 2.952927 2.082326 4.198016 2.737537 5.042470 29 H 6.370328 4.771527 6.777158 6.774013 2.314596 30 H 4.074931 2.580522 4.801844 4.950211 3.070662 31 H 7.077095 5.630502 8.031871 7.168057 2.089914 32 H 5.219056 4.038589 6.463486 5.242886 3.329009 33 H 7.469882 5.991088 7.605371 7.594069 4.252684 34 H 8.927686 7.644757 8.986846 8.655044 6.439226 6 7 8 9 10 6 O 0.000000 7 O 3.605554 0.000000 8 O 5.793802 5.474730 0.000000 9 O 4.328532 3.076988 7.208060 0.000000 10 O 8.597119 5.996355 10.546381 4.567800 0.000000 11 N 4.823997 2.338037 7.680395 2.308388 4.058689 12 N 6.391219 4.153493 8.739356 2.284206 2.285238 13 C 3.251603 2.408580 3.313687 4.060468 7.737178 14 C 3.642710 1.416621 6.796363 2.792321 5.511975 15 C 2.473230 1.434897 4.611940 3.587175 7.240521 16 C 2.471505 2.399054 6.960315 2.852947 6.437232 17 C 1.405977 2.367619 5.639297 3.071535 7.253761 18 C 5.026995 2.983427 7.740995 1.222084 3.587251 19 C 7.458072 4.836300 9.614603 3.618435 1.219234 20 C 6.053125 3.236958 8.559625 3.548731 3.574086 21 C 7.229705 4.371759 9.467306 4.069945 2.392738 22 H 6.696254 5.582844 2.604794 6.490154 9.279414 23 H 6.907609 4.640102 3.409475 6.923821 8.873210 24 H 2.899868 4.143969 8.250509 4.597484 7.845438 25 H 0.975603 3.747097 6.251322 4.844981 8.850136 26 H 6.789315 4.844324 9.001783 2.475082 2.476261 27 H 2.966171 3.344648 2.975878 4.684739 8.668509 28 H 3.774579 2.597455 3.764888 3.453984 7.086228 29 H 4.162582 2.076961 7.314175 3.832975 5.928359 30 H 2.603423 2.083232 4.625438 4.598571 8.047896 31 H 3.023443 3.201691 7.740653 2.485505 6.071937 32 H 2.025312 2.815230 5.694905 2.490549 6.968928 33 H 6.160546 3.358003 8.651401 4.385538 4.503880 34 H 8.165719 5.211198 10.246330 5.150321 2.703589 11 12 13 14 15 11 N 0.000000 12 N 2.334137 0.000000 13 C 4.497891 5.733075 0.000000 14 C 1.462688 3.682067 3.609074 0.000000 15 C 3.512564 5.215181 1.509670 2.330814 0.000000 16 C 2.559150 4.389206 3.744884 1.547008 2.412487 17 C 3.519925 5.059775 2.544811 2.439617 1.543944 18 C 1.405015 1.375526 4.578431 2.470610 3.925214 19 C 2.842678 1.414197 6.692552 4.296226 6.090970 20 C 1.382333 2.674874 5.550252 2.456509 4.573960 21 C 2.408109 2.384865 6.541779 3.719350 5.734190 22 H 7.322219 7.690567 3.708772 6.907786 5.178099 23 H 6.567763 7.615604 3.883785 6.006529 4.686957 24 H 4.134702 5.970439 5.302704 3.178263 3.916249 25 H 4.917191 6.730851 3.777513 3.613156 2.734312 26 H 3.241544 1.013202 6.102105 4.483648 5.762251 27 H 5.366834 6.577026 1.095606 4.384641 2.133640 28 H 4.282971 5.086849 1.094140 3.728370 2.149660 29 H 2.054677 4.388253 4.316806 1.096398 2.939787 30 H 4.177539 6.115127 2.142739 2.816980 1.100582 31 H 2.639414 4.007032 4.481716 2.209753 3.322701 32 H 3.663050 4.699924 2.635330 2.960863 2.174505 33 H 2.081975 3.755759 5.758396 2.574439 4.654929 34 H 3.386772 3.375756 7.431430 4.577880 6.608011 16 17 18 19 20 16 C 0.000000 17 C 1.549986 0.000000 18 C 3.061703 3.691127 0.000000 19 C 5.260505 6.114292 2.515840 0.000000 20 C 3.727447 4.792239 2.421948 2.426291 0.000000 21 C 4.902988 5.922463 2.848040 1.450860 1.350099 22 H 7.288717 6.099340 7.009611 8.565055 8.155213 23 H 6.901800 6.170492 6.913529 8.033366 6.937764 24 H 1.963558 2.926234 4.763875 6.698790 5.011614 25 H 2.461484 1.910503 5.362280 7.672842 6.020797 26 H 5.000511 5.500955 2.026099 2.069512 3.687980 27 H 4.174229 2.730916 5.377143 7.626591 6.499251 28 H 3.940620 2.847868 4.056916 6.127495 5.372530 29 H 2.141773 3.190639 3.340223 4.719032 2.477883 30 H 2.862520 2.178154 4.828938 6.868749 5.071650 31 H 1.089271 2.207059 2.784910 4.968220 3.835598 32 H 2.171839 1.091930 3.406651 5.914958 5.025465 33 H 3.894273 5.013449 3.363778 3.426614 1.083434 34 H 5.813857 6.884429 3.928450 2.184830 2.123598 21 22 23 24 25 21 C 0.000000 22 H 8.744560 0.000000 23 H 7.650221 3.539192 0.000000 24 H 6.190982 8.969682 8.437921 0.000000 25 H 7.273094 7.353971 7.144239 2.362205 0.000000 26 H 3.302320 7.736020 8.077334 6.585822 7.238669 27 H 7.521805 3.806646 4.499302 5.481721 3.591071 28 H 6.194196 3.373436 4.143436 5.696440 4.432318 29 H 3.827531 7.649878 6.282297 3.156320 3.877595 30 H 6.322449 5.682884 4.715103 3.903482 2.526060 31 H 4.823924 7.834593 7.746142 2.163243 3.146949 32 H 5.986058 5.764331 6.390108 3.659541 2.793451 33 H 2.129623 8.520430 6.893773 4.918903 5.968135 34 H 1.080462 9.537854 8.166283 6.960803 8.137246 26 27 28 29 30 26 H 0.000000 27 H 6.871282 0.000000 28 H 5.323277 1.794362 0.000000 29 H 5.284973 5.072906 4.608940 0.000000 30 H 6.740624 2.514508 3.052038 3.044376 0.000000 31 H 4.505205 4.868811 4.464908 2.860826 3.904975 32 H 4.954744 2.773243 2.536002 3.907361 3.056008 33 H 4.768476 6.695426 5.775171 2.126264 4.920667 34 H 4.215577 8.438813 7.130952 4.489239 7.101001 31 32 33 34 31 H 0.000000 32 H 2.377023 0.000000 33 H 4.203614 5.457044 0.000000 34 H 5.777594 7.016039 2.482689 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.041829 -1.074560 0.071551 2 8 0 -2.692386 -0.323445 0.522700 3 8 0 -4.340497 -1.933032 1.403011 4 8 0 -3.468584 -2.136548 -1.030308 5 8 0 1.261058 3.428112 0.900924 6 8 0 -0.782483 3.454095 -0.847658 7 8 0 0.126002 0.351394 0.748563 8 8 0 -5.188042 -0.282689 -0.405360 9 8 0 1.874150 0.165439 -1.776760 10 8 0 5.037701 -2.862449 -0.477285 11 7 0 2.433339 0.105357 0.462068 12 7 0 3.464011 -1.316988 -1.075087 13 6 0 -1.956073 0.446736 -0.458555 14 6 0 1.364477 1.034601 0.827438 15 6 0 -0.884172 1.239812 0.249372 16 6 0 1.253742 2.324969 -0.018683 17 6 0 -0.139449 2.213909 -0.688863 18 6 0 2.538724 -0.319446 -0.873036 19 6 0 4.270811 -1.983071 -0.123582 20 6 0 3.162865 -0.515068 1.458919 21 6 0 4.057702 -1.499181 1.227503 22 1 0 -4.139723 -2.274199 -1.716797 23 1 0 -3.529210 -2.318542 1.769059 24 1 0 1.699892 4.174485 0.466909 25 1 0 -0.599150 3.945357 -0.024947 26 1 0 3.562511 -1.625865 -2.035020 27 1 0 -2.635484 1.140935 -0.965349 28 1 0 -1.505240 -0.235177 -1.185800 29 1 0 1.574154 1.344107 1.858133 30 1 0 -1.334883 1.798204 1.083842 31 1 0 2.057108 2.420654 -0.748038 32 1 0 -0.030084 1.767705 -1.679445 33 1 0 2.974690 -0.139221 2.457498 34 1 0 4.624292 -1.945216 2.032131 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3968816 0.1502707 0.1229848 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1974.3002062154 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73139432 A.U. after 12 cycles Convg = 0.4285D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004276164 RMS 0.000628664 Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.31D+00 RLast= 2.05D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00021 0.00217 0.00283 0.00351 0.01043 Eigenvalues --- 0.01573 0.02104 0.02441 0.02457 0.02622 Eigenvalues --- 0.02666 0.02679 0.02768 0.02810 0.02861 Eigenvalues --- 0.03140 0.03640 0.03958 0.04360 0.04537 Eigenvalues --- 0.04955 0.05099 0.05292 0.05441 0.05510 Eigenvalues --- 0.05818 0.05903 0.06079 0.06149 0.06587 Eigenvalues --- 0.07356 0.07943 0.08836 0.10809 0.11560 Eigenvalues --- 0.13716 0.14156 0.14380 0.14555 0.15269 Eigenvalues --- 0.15693 0.15988 0.16035 0.16066 0.16154 Eigenvalues --- 0.16618 0.17263 0.18093 0.19052 0.19880 Eigenvalues --- 0.20682 0.21480 0.22063 0.22180 0.22395 Eigenvalues --- 0.23091 0.23636 0.24530 0.25073 0.25392 Eigenvalues --- 0.26188 0.27811 0.28602 0.30872 0.33639 Eigenvalues --- 0.33953 0.33967 0.34249 0.34295 0.35050 Eigenvalues --- 0.36782 0.37424 0.38967 0.41246 0.42209 Eigenvalues --- 0.44784 0.46338 0.48441 0.48993 0.50950 Eigenvalues --- 0.51171 0.51564 0.52714 0.54870 0.57119 Eigenvalues --- 0.60723 0.61130 0.64215 0.66945 0.77034 Eigenvalues --- 0.79544 0.93955 0.95495 0.97489 1.00142 Eigenvalues --- 1.051001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.843 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 2.96885 -1.96885 Cosine: 0.843 > 0.500 Length: 1.537 GDIIS step was calculated using 2 of the last 23 vectors. Maximum step size ( 0.707) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.06461201 RMS(Int)= 0.01934761 Iteration 2 RMS(Cart)= 0.01895952 RMS(Int)= 0.00142789 Iteration 3 RMS(Cart)= 0.00139996 RMS(Int)= 0.00016124 Iteration 4 RMS(Cart)= 0.00000432 RMS(Int)= 0.00016122 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016122 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04047 -0.00074 -0.00417 -0.00127 -0.00543 3.03503 R2 3.04648 -0.00280 -0.00337 -0.00273 -0.00610 3.04038 R3 3.08814 -0.00428 -0.00047 -0.00230 -0.00277 3.08537 R4 2.78266 0.00167 0.00008 0.00088 0.00097 2.78362 R5 2.73730 -0.00128 -0.00091 -0.00147 -0.00238 2.73492 R6 1.83293 0.00194 -0.00038 0.00140 0.00102 1.83395 R7 1.83278 0.00185 0.00009 0.00152 0.00161 1.83439 R8 2.71401 -0.00043 -0.00305 -0.00072 -0.00377 2.71024 R9 1.83022 0.00012 0.00290 0.00112 0.00402 1.83424 R10 2.65691 0.00060 0.00370 0.00186 0.00556 2.66247 R11 1.84362 -0.00074 -0.00081 -0.00189 -0.00270 1.84092 R12 2.67702 -0.00027 -0.00340 -0.00060 -0.00388 2.67315 R13 2.71156 -0.00067 -0.00110 -0.00247 -0.00366 2.70790 R14 2.30940 -0.00108 0.00017 -0.00050 -0.00034 2.30907 R15 2.30402 -0.00061 -0.00007 -0.00060 -0.00068 2.30334 R16 2.76408 0.00057 0.00280 0.00029 0.00309 2.76717 R17 2.65509 -0.00022 0.00011 -0.00011 0.00000 2.65510 R18 2.61223 0.00100 0.00024 0.00090 0.00114 2.61337 R19 2.59937 0.00258 -0.00045 0.00227 0.00182 2.60119 R20 2.67244 0.00038 0.00003 0.00079 0.00082 2.67326 R21 1.91467 0.00098 0.00042 0.00112 0.00154 1.91622 R22 2.85286 0.00007 0.00116 0.00074 0.00190 2.85476 R23 2.07039 0.00002 0.00035 0.00013 0.00049 2.07088 R24 2.06762 0.00010 -0.00047 -0.00008 -0.00055 2.06708 R25 2.92342 0.00072 -0.00679 -0.00108 -0.00767 2.91575 R26 2.07189 -0.00004 0.00001 -0.00034 -0.00033 2.07156 R27 2.91763 -0.00006 0.00065 0.00022 0.00065 2.91828 R28 2.07980 0.00002 -0.00043 0.00034 -0.00009 2.07971 R29 2.92905 -0.00096 0.00236 0.00060 0.00295 2.93200 R30 2.05842 0.00066 0.00152 0.00082 0.00234 2.06076 R31 2.06345 -0.00050 -0.00118 -0.00051 -0.00169 2.06175 R32 2.74173 0.00253 -0.00045 0.00296 0.00251 2.74424 R33 2.55132 -0.00044 -0.00004 -0.00059 -0.00063 2.55069 R34 2.04739 0.00080 0.00022 0.00108 0.00131 2.04870 R35 2.04178 0.00081 0.00038 0.00120 0.00158 2.04336 A1 1.74406 -0.00011 0.00036 -0.00142 -0.00106 1.74300 A2 1.77035 -0.00036 0.00097 0.00018 0.00115 1.77151 A3 2.08590 0.00021 0.00031 0.00076 0.00107 2.08696 A4 1.85022 0.00043 0.00076 0.00145 0.00221 1.85244 A5 1.99286 -0.00027 0.00127 -0.00005 0.00122 1.99408 A6 1.98685 0.00011 -0.00325 -0.00082 -0.00406 1.98278 A7 2.07671 0.00109 0.00384 0.00368 0.00752 2.08423 A8 1.94806 0.00065 0.00046 0.00162 0.00208 1.95014 A9 1.90366 0.00049 -0.00069 0.00084 0.00015 1.90380 A10 1.88315 0.00005 -0.01124 -0.00361 -0.01484 1.86831 A11 1.83691 0.00011 0.00708 0.00263 0.00971 1.84661 A12 1.91372 0.00000 0.00854 0.00152 0.00906 1.92278 A13 2.07631 -0.00025 -0.00047 -0.00429 -0.00477 2.07154 A14 2.08364 0.00009 0.00035 0.00378 0.00412 2.08776 A15 2.10594 0.00019 -0.00010 0.00119 0.00109 2.10703 A16 2.24785 -0.00005 0.00000 0.00014 0.00014 2.24799 A17 2.01047 -0.00013 0.00038 -0.00046 -0.00008 2.01039 A18 2.02462 0.00018 -0.00035 0.00029 -0.00006 2.02456 A19 1.89925 0.00010 0.00118 0.00053 0.00170 1.90095 A20 1.91243 -0.00007 0.00059 0.00028 0.00087 1.91330 A21 1.90534 0.00014 -0.00031 0.00043 0.00012 1.90546 A22 1.90112 0.00004 0.00110 -0.00022 0.00087 1.90200 A23 1.92467 -0.00031 -0.00302 -0.00159 -0.00461 1.92006 A24 1.92086 0.00010 0.00049 0.00058 0.00107 1.92193 A25 1.89500 0.00076 0.00236 0.00048 0.00296 1.89796 A26 1.88519 -0.00030 0.00311 0.00156 0.00432 1.88951 A27 1.93444 -0.00028 0.00019 0.00095 0.00121 1.93565 A28 2.03263 -0.00007 -0.00566 -0.00428 -0.00975 2.02288 A29 1.84878 -0.00059 -0.00510 -0.00043 -0.00558 1.84320 A30 1.86752 0.00045 0.00509 0.00185 0.00689 1.87442 A31 1.91531 -0.00031 -0.00158 -0.00120 -0.00248 1.91283 A32 1.83637 0.00026 0.01137 0.00388 0.01452 1.85090 A33 1.91629 0.00019 -0.00389 0.00132 -0.00241 1.91388 A34 1.97030 -0.00004 -0.00480 -0.00119 -0.00560 1.96470 A35 1.90849 0.00018 -0.00042 -0.00021 -0.00083 1.90766 A36 1.91578 -0.00026 -0.00044 -0.00242 -0.00286 1.91293 A37 1.86513 0.00072 -0.01406 -0.00247 -0.01660 1.84853 A38 1.91396 -0.00084 0.01096 0.00790 0.01900 1.93297 A39 1.93639 -0.00010 -0.00397 -0.00142 -0.00572 1.93067 A40 1.81425 0.00011 0.00659 0.00064 0.00689 1.82114 A41 1.96785 -0.00023 -0.00226 -0.00339 -0.00558 1.96226 A42 1.96027 0.00035 0.00300 -0.00091 0.00225 1.96252 A43 1.98728 0.00000 -0.01005 -0.00334 -0.01300 1.97428 A44 1.97874 0.00004 0.00033 -0.00001 0.00062 1.97936 A45 1.87947 0.00017 -0.00495 -0.00339 -0.00848 1.87099 A46 1.78852 -0.00009 0.00479 0.00105 0.00492 1.79344 A47 1.91961 -0.00001 0.00777 0.00353 0.01135 1.93096 A48 1.90869 -0.00013 0.00332 0.00279 0.00624 1.91493 A49 2.14355 0.00028 0.00013 -0.00005 0.00009 2.14363 A50 2.14709 -0.00020 -0.00023 0.00072 0.00050 2.14759 A51 1.99248 -0.00008 0.00011 -0.00070 -0.00059 1.99190 A52 2.09828 0.00060 -0.00047 0.00081 0.00034 2.09862 A53 2.21817 -0.00010 0.00058 -0.00009 0.00048 2.21865 A54 1.96673 -0.00050 -0.00012 -0.00070 -0.00082 1.96591 A55 2.15716 0.00028 -0.00036 -0.00057 -0.00092 2.15624 A56 2.00126 -0.00044 -0.00069 -0.00127 -0.00196 1.99931 A57 2.12464 0.00017 0.00103 0.00184 0.00287 2.12751 A58 2.09449 0.00016 0.00040 0.00053 0.00093 2.09542 A59 2.07007 -0.00036 0.00009 -0.00129 -0.00120 2.06887 A60 2.11862 0.00020 -0.00048 0.00075 0.00027 2.11889 D1 3.00196 0.00052 -0.01607 -0.01353 -0.02959 2.97237 D2 1.10431 0.00019 -0.01721 -0.01471 -0.03192 1.07239 D3 -1.09544 0.00022 -0.01393 -0.01428 -0.02821 -1.12366 D4 -0.72524 0.00011 0.01762 0.01339 0.03101 -0.69423 D5 1.10815 -0.00020 0.01898 0.01348 0.03246 1.14061 D6 -2.97349 0.00008 0.01623 0.01350 0.02973 -2.94375 D7 -2.57247 -0.00022 0.02053 0.01104 0.03157 -2.54090 D8 1.89651 -0.00010 0.01959 0.01210 0.03169 1.92820 D9 -0.30869 -0.00016 0.01959 0.01162 0.03121 -0.27748 D10 2.97072 0.00023 -0.02402 -0.01575 -0.03978 2.93095 D11 0.89371 0.00016 -0.02640 -0.01596 -0.04236 0.85134 D12 -1.21107 -0.00001 -0.02718 -0.01711 -0.04428 -1.25535 D13 2.57078 0.00028 0.16977 0.16582 0.33595 2.90673 D14 -1.75635 0.00038 0.17551 0.16904 0.34427 -1.41208 D15 0.41916 0.00016 0.18436 0.17250 0.35678 0.77594 D16 1.32990 -0.00051 -0.06352 -0.04745 -0.11133 1.21857 D17 -0.70599 -0.00043 -0.06289 -0.04645 -0.10903 -0.81502 D18 -2.81997 -0.00041 -0.06383 -0.04759 -0.11137 -2.93134 D19 -2.49737 -0.00032 0.03219 0.01269 0.04497 -2.45240 D20 -0.27858 -0.00010 0.02878 0.00871 0.03768 -0.24090 D21 1.76204 0.00011 0.03685 0.01240 0.04929 1.81133 D22 2.66251 0.00005 -0.04815 -0.01287 -0.06113 2.60138 D23 0.53799 0.00011 -0.04827 -0.01308 -0.06169 0.47630 D24 -1.52253 0.00018 -0.05210 -0.01305 -0.06518 -1.58771 D25 1.21690 0.00019 -0.01944 -0.01518 -0.03474 1.18216 D26 -0.91449 0.00003 -0.02143 -0.01459 -0.03589 -0.95038 D27 -2.98786 -0.00007 -0.02077 -0.01405 -0.03483 -3.02269 D28 -1.72734 -0.00003 -0.01813 -0.01911 -0.03736 -1.76470 D29 2.42446 -0.00019 -0.02012 -0.01852 -0.03851 2.38594 D30 0.35108 -0.00030 -0.01946 -0.01798 -0.03745 0.31363 D31 0.14880 0.00015 -0.00180 -0.00446 -0.00625 0.14255 D32 -3.00430 -0.00038 -0.00030 -0.00655 -0.00684 -3.01115 D33 3.09045 0.00037 -0.00307 -0.00018 -0.00325 3.08719 D34 -0.06265 -0.00017 -0.00157 -0.00228 -0.00385 -0.06650 D35 3.00198 0.00022 -0.00100 0.00453 0.00354 3.00552 D36 -0.15567 0.00031 -0.00207 0.00480 0.00274 -0.15293 D37 0.06116 0.00004 0.00037 0.00116 0.00153 0.06269 D38 -3.09648 0.00014 -0.00070 0.00143 0.00073 -3.09576 D39 -3.11331 -0.00033 0.00313 0.00072 0.00385 -3.10946 D40 0.03982 0.00021 0.00163 0.00282 0.00445 0.04427 D41 0.00339 -0.00037 0.00446 -0.00074 0.00372 0.00711 D42 -3.12666 0.00016 0.00296 0.00136 0.00432 -3.12234 D43 3.12921 -0.00004 -0.00279 0.00041 -0.00237 3.12684 D44 -0.00949 -0.00008 -0.00038 -0.00194 -0.00233 -0.01182 D45 0.01268 0.00001 -0.00414 0.00190 -0.00224 0.01044 D46 -3.12603 -0.00003 -0.00173 -0.00046 -0.00219 -3.12822 D47 1.20826 0.00003 -0.00621 0.00021 -0.00574 1.20252 D48 -3.03267 0.00011 0.00400 0.00353 0.00730 -3.02538 D49 -0.89463 -0.00012 -0.00018 -0.00054 -0.00075 -0.89537 D50 -2.99084 0.00003 -0.00417 0.00073 -0.00318 -2.99402 D51 -0.94860 0.00011 0.00604 0.00405 0.00986 -0.93873 D52 1.18945 -0.00012 0.00186 -0.00002 0.00181 1.19127 D53 -0.88116 -0.00002 -0.00474 0.00032 -0.00417 -0.88533 D54 1.16109 0.00007 0.00547 0.00364 0.00888 1.16996 D55 -2.98405 -0.00016 0.00129 -0.00044 0.00083 -2.98322 D56 1.93107 -0.00053 0.01214 0.00754 0.01959 1.95066 D57 -0.09262 0.00007 0.00268 -0.00061 0.00215 -0.09047 D58 -2.22012 -0.00030 -0.00400 0.00196 -0.00194 -2.22207 D59 -2.21559 0.00019 0.01376 0.00641 0.02008 -2.19551 D60 2.04391 0.00078 0.00430 -0.00174 0.00264 2.04655 D61 -0.08360 0.00041 -0.00237 0.00084 -0.00146 -0.08506 D62 -0.15242 -0.00028 0.00750 0.00458 0.01200 -0.14042 D63 -2.17611 0.00032 -0.00196 -0.00357 -0.00543 -2.18154 D64 1.97957 -0.00006 -0.00863 -0.00100 -0.00953 1.97004 D65 -2.70919 -0.00007 0.05091 0.01319 0.06420 -2.64499 D66 -0.56539 -0.00008 0.04902 0.01204 0.06112 -0.50427 D67 1.46294 -0.00027 0.05853 0.01728 0.07585 1.53879 D68 1.48563 0.00017 0.04820 0.01282 0.06104 1.54668 D69 -2.65375 0.00016 0.04630 0.01168 0.05796 -2.59579 D70 -0.62542 -0.00004 0.05581 0.01692 0.07269 -0.55273 D71 -0.64833 0.00016 0.05240 0.01567 0.06799 -0.58034 D72 1.49548 0.00015 0.05050 0.01453 0.06490 1.56038 D73 -2.75939 -0.00004 0.06001 0.01977 0.07963 -2.67975 D74 0.55126 -0.00066 -0.03143 -0.01156 -0.04302 0.50824 D75 -1.59829 -0.00063 -0.02253 -0.00818 -0.03077 -1.62906 D76 2.64872 -0.00052 -0.03517 -0.01392 -0.04902 2.59971 D77 2.54032 -0.00014 -0.03953 -0.01067 -0.05030 2.49003 D78 0.39077 -0.00011 -0.03063 -0.00728 -0.03804 0.35273 D79 -1.64540 -0.00000 -0.04328 -0.01303 -0.05629 -1.70169 D80 -1.61034 -0.00016 -0.03641 -0.01488 -0.05139 -1.66173 D81 2.52330 -0.00013 -0.02751 -0.01149 -0.03914 2.48416 D82 0.48712 -0.00002 -0.04016 -0.01724 -0.05738 0.42974 D83 -3.13733 -0.00013 0.00164 -0.00211 -0.00047 -3.13780 D84 -0.00010 -0.00013 0.00307 -0.00265 0.00042 0.00032 D85 0.00113 -0.00008 -0.00096 0.00045 -0.00052 0.00062 D86 3.13837 -0.00008 0.00046 -0.00010 0.00037 3.13873 D87 -0.02754 0.00011 0.00098 -0.00015 0.00084 -0.02669 D88 3.11854 0.00011 -0.00049 0.00042 -0.00006 3.11848 D89 3.13121 0.00002 0.00215 -0.00040 0.00175 3.13296 D90 -0.00590 0.00002 0.00068 0.00017 0.00085 -0.00505 Item Value Threshold Converged? Maximum Force 0.004276 0.002500 NO RMS Force 0.000629 0.001667 YES Maximum Displacement 0.356800 0.010000 NO RMS Displacement 0.069808 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606070 0.000000 3 O 1.608900 2.460399 0.000000 4 O 1.632709 2.508140 2.591229 0.000000 5 O 7.056219 5.518511 7.827695 7.589853 0.000000 6 O 5.655326 4.453650 6.835801 6.203366 2.702258 7 O 4.460726 2.901726 5.044511 4.761583 3.277580 8 O 1.473030 2.661682 2.589462 2.600318 7.605100 9 O 6.145690 4.969545 7.093791 5.680979 4.276728 10 O 9.196009 8.124875 9.503630 8.497965 7.427429 11 N 6.562222 5.109534 7.090460 6.473617 3.521012 12 N 7.483904 6.329588 8.068658 6.874194 5.570473 13 C 2.637684 1.447257 3.842247 3.033668 4.630627 14 C 5.852195 4.287491 6.449142 6.088599 2.377201 15 C 3.916623 2.407129 4.826686 4.446575 3.172667 16 C 6.288775 4.783252 7.168244 6.565364 1.434198 17 C 5.152491 3.795311 6.254578 5.479804 2.457854 18 C 6.577952 5.303437 7.287007 6.170924 4.326632 19 C 8.303074 7.125015 8.656785 7.750695 6.238989 20 C 7.379678 5.946569 7.648159 7.313292 4.364238 21 C 8.195110 6.882098 8.398280 7.913141 5.624878 22 H 2.155040 3.294627 3.157331 0.970717 8.293705 23 H 2.164905 2.481338 0.970484 2.821273 7.572018 24 H 7.659753 6.183087 8.547550 8.168911 0.970640 25 H 6.015549 4.722904 7.036692 6.739936 2.223333 26 H 7.754425 6.739688 8.433705 6.959806 6.268011 27 H 2.810888 2.088248 4.235557 3.325587 4.945798 28 H 2.977215 2.081102 4.190246 2.750029 5.043187 29 H 6.408008 4.809893 6.815417 6.826229 2.294503 30 H 4.058748 2.582175 4.799650 4.945075 3.160762 31 H 7.047298 5.606990 7.999812 7.124272 2.085110 32 H 5.202158 4.028912 6.447248 5.225600 3.332863 33 H 7.543545 6.054952 7.682356 7.694305 4.191759 34 H 8.963428 7.667921 9.013241 8.722197 6.382590 6 7 8 9 10 6 O 0.000000 7 O 3.596021 0.000000 8 O 5.793539 5.472125 0.000000 9 O 4.350085 3.035966 7.057695 0.000000 10 O 8.604701 6.005283 10.485662 4.569094 0.000000 11 N 4.822493 2.340212 7.652943 2.308290 4.059075 12 N 6.403055 4.146667 8.645118 2.285220 2.285542 13 C 3.271939 2.405748 3.331578 3.896813 7.659892 14 C 3.632871 1.414569 6.792648 2.787068 5.514538 15 C 2.465447 1.432958 4.604263 3.508028 7.222207 16 C 2.475751 2.397819 6.956723 2.866130 6.423751 17 C 1.408921 2.379437 5.631842 3.059985 7.253149 18 C 5.038005 2.964480 7.645676 1.221906 3.588406 19 C 7.463930 4.845536 9.564463 3.619699 1.218877 20 C 6.046328 3.260817 8.577002 3.549635 3.575159 21 C 7.225995 4.393197 9.470172 4.070440 2.393925 22 H 6.671057 5.615683 2.594732 6.300911 9.227690 23 H 6.893768 4.614893 3.407738 6.717525 8.757735 24 H 2.652436 4.101638 8.082360 4.653621 7.976008 25 H 0.974174 3.690768 6.171823 4.891636 8.874186 26 H 6.807424 4.831428 8.870820 2.476685 2.477089 27 H 2.997292 3.342943 2.987545 4.522709 8.583561 28 H 3.808250 2.591953 3.821585 3.244304 6.968750 29 H 4.148653 2.075888 7.341891 3.831659 5.924610 30 H 2.567406 2.079797 4.586183 4.543954 8.058209 31 H 3.051764 3.198950 7.719547 2.523134 6.041641 32 H 2.021021 2.873028 5.673879 2.512062 7.006531 33 H 6.143974 3.391584 8.711805 4.385316 4.506902 34 H 8.159687 5.241040 10.277948 5.151642 2.704417 11 12 13 14 15 11 N 0.000000 12 N 2.334499 0.000000 13 C 4.450894 5.626659 0.000000 14 C 1.464325 3.682474 3.594688 0.000000 15 C 3.503075 5.177517 1.510676 2.334959 0.000000 16 C 2.549302 4.382937 3.732150 1.542950 2.418734 17 C 3.521061 5.055949 2.541202 2.444207 1.544290 18 C 1.405017 1.376489 4.467039 2.468551 3.879016 19 C 2.843409 1.414630 6.622899 4.299195 6.075715 20 C 1.382938 2.676307 5.540547 2.461407 4.590104 21 C 2.407754 2.385685 6.515236 3.722975 5.741913 22 H 7.302041 7.584754 3.683748 6.912461 5.167007 23 H 6.510941 7.460798 3.861804 5.988709 4.672529 24 H 4.226582 6.077038 5.169880 3.213796 3.807618 25 H 4.926539 6.763019 3.743017 3.601304 2.679208 26 H 3.242628 1.014019 5.969014 4.483798 5.711436 27 H 5.322297 6.466761 1.095863 4.375081 2.135351 28 H 4.199068 4.937433 1.093849 3.686512 2.146997 29 H 2.051759 4.385668 4.334570 1.096221 2.966998 30 H 4.200638 6.103940 2.142981 2.851643 1.100537 31 H 2.618876 3.994029 4.445497 2.203153 3.319440 32 H 3.701492 4.733225 2.618594 2.998156 2.182375 33 H 2.081777 3.757727 5.786313 2.578872 4.691892 34 H 3.387558 3.376994 7.426031 4.583497 6.628635 16 17 18 19 20 16 C 0.000000 17 C 1.551549 0.000000 18 C 3.060825 3.685787 0.000000 19 C 5.247580 6.114633 2.517181 0.000000 20 C 3.709925 4.797988 2.423224 2.427821 0.000000 21 C 4.884275 5.925946 2.848745 1.452190 1.349766 22 H 7.259937 6.068851 6.900022 8.524859 8.197450 23 H 6.884981 6.152158 6.764642 7.934271 6.941805 24 H 1.953259 2.772464 4.850367 6.823779 5.123419 25 H 2.514410 1.918761 5.393213 7.693640 6.017162 26 H 4.998193 5.494919 2.027554 2.070508 3.690251 27 H 4.166739 2.722409 5.267283 7.552015 6.489187 28 H 3.899554 2.843430 3.903035 6.016857 5.324203 29 H 2.143311 3.200427 3.337858 4.715692 2.472329 30 H 2.902093 2.176325 4.810405 6.883314 5.123639 31 H 1.090509 2.210986 2.785893 4.938507 3.797123 32 H 2.177132 1.091033 3.439304 5.954094 5.068997 33 H 3.871953 5.020598 3.364456 3.429737 1.084126 34 H 5.793467 6.890757 3.929994 2.185952 2.124160 21 22 23 24 25 21 C 0.000000 22 H 8.774518 0.000000 23 H 7.629658 3.570019 0.000000 24 H 6.316588 8.804843 8.357716 0.000000 25 H 7.276223 7.272131 7.058781 2.206919 0.000000 26 H 3.304108 7.575654 7.876286 6.686180 7.281127 27 H 7.492510 3.728342 4.482347 5.320440 3.574983 28 H 6.127624 3.387391 4.112208 5.559231 4.416660 29 H 3.821912 7.688678 6.310604 3.231833 3.858379 30 H 6.364680 5.654203 4.711207 3.813968 2.430035 31 H 4.782596 7.771539 7.700498 2.229891 3.250138 32 H 6.028828 5.721617 6.370642 3.509366 2.804134 33 H 2.131581 8.613332 6.966621 5.020847 5.945706 34 H 1.081299 9.606680 8.187766 7.093526 8.134301 26 27 28 29 30 26 H 0.000000 27 H 6.730570 0.000000 28 H 5.146790 1.795005 0.000000 29 H 5.283503 5.099125 4.592301 0.000000 30 H 6.712514 2.516274 3.049682 3.114637 0.000000 31 H 4.501671 4.836345 4.393204 2.856481 3.937653 32 H 4.982463 2.719804 2.535210 3.941538 3.048537 33 H 4.771271 6.723614 5.764378 2.117563 4.998160 34 H 4.217628 8.430248 7.085089 4.484472 7.158596 31 32 33 34 31 H 0.000000 32 H 2.376017 0.000000 33 H 4.158474 5.499311 0.000000 34 H 5.731031 7.061430 2.486051 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -4.014861 -1.074823 0.094812 2 8 0 -2.661223 -0.327590 0.529287 3 8 0 -4.284900 -1.948051 1.418862 4 8 0 -3.462874 -2.118873 -1.032578 5 8 0 1.350952 3.450601 0.815097 6 8 0 -0.786951 3.474258 -0.837479 7 8 0 0.132596 0.407917 0.800614 8 8 0 -5.172058 -0.280874 -0.352800 9 8 0 1.737622 0.051678 -1.751655 10 8 0 4.980283 -2.901063 -0.469824 11 7 0 2.428192 0.118378 0.449906 12 7 0 3.372368 -1.388724 -1.062397 13 6 0 -1.918401 0.427892 -0.456621 14 6 0 1.380649 1.073586 0.816617 15 6 0 -0.876463 1.263219 0.249592 16 6 0 1.270765 2.328441 -0.074426 17 6 0 -0.142468 2.228204 -0.706905 18 6 0 2.455916 -0.381213 -0.862996 19 6 0 4.233349 -2.002594 -0.122688 20 6 0 3.214373 -0.446423 1.437548 21 6 0 4.095602 -1.443264 1.210365 22 1 0 -4.137023 -2.226302 -1.722705 23 1 0 -3.462631 -2.313954 1.781942 24 1 0 1.500381 4.237820 0.267285 25 1 0 -0.669959 3.924440 0.018478 26 1 0 3.418174 -1.749283 -2.009041 27 1 0 -2.599151 1.092433 -1.000569 28 1 0 -1.434764 -0.265380 -1.150866 29 1 0 1.630820 1.411400 1.829039 30 1 0 -1.356319 1.837297 1.056657 31 1 0 2.060394 2.376199 -0.825036 32 1 0 -0.068719 1.796823 -1.706317 33 1 0 3.081623 -0.012497 2.422137 34 1 0 4.708665 -1.845338 2.005158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3944929 0.1525474 0.1239779 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1977.8635324629 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73160620 A.U. after 13 cycles Convg = 0.7615D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.003374651 RMS 0.000538099 Step number 24 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.12D-01 RLast= 7.07D-01 DXMaxT set to 7.07D-01 Eigenvalues --- 0.00094 0.00170 0.00260 0.00375 0.01131 Eigenvalues --- 0.01379 0.02039 0.02346 0.02457 0.02621 Eigenvalues --- 0.02664 0.02678 0.02769 0.02810 0.02857 Eigenvalues --- 0.03110 0.03649 0.03971 0.04337 0.04482 Eigenvalues --- 0.04903 0.04967 0.05301 0.05449 0.05491 Eigenvalues --- 0.05822 0.05974 0.06069 0.06211 0.06493 Eigenvalues --- 0.07384 0.07814 0.08720 0.10525 0.11549 Eigenvalues --- 0.13611 0.14161 0.14382 0.14435 0.15167 Eigenvalues --- 0.15444 0.15985 0.16037 0.16068 0.16136 Eigenvalues --- 0.16668 0.17348 0.18096 0.19133 0.19910 Eigenvalues --- 0.20626 0.21459 0.21968 0.22194 0.22385 Eigenvalues --- 0.22974 0.23162 0.24522 0.25068 0.25401 Eigenvalues --- 0.26112 0.27824 0.28758 0.30940 0.33635 Eigenvalues --- 0.33927 0.33961 0.34245 0.34297 0.34898 Eigenvalues --- 0.36633 0.37283 0.38848 0.40962 0.41268 Eigenvalues --- 0.44747 0.46222 0.47848 0.48473 0.50436 Eigenvalues --- 0.50970 0.51564 0.52746 0.53356 0.57161 Eigenvalues --- 0.60725 0.60879 0.61776 0.66779 0.76015 Eigenvalues --- 0.77361 0.93909 0.95396 0.96147 1.00136 Eigenvalues --- 1.028071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.930 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 9 DIIS coeff's: 0.72387 0.27613 Cosine: 0.930 > 0.500 Length: 1.076 GDIIS step was calculated using 2 of the last 24 vectors. Iteration 1 RMS(Cart)= 0.10249579 RMS(Int)= 0.00341794 Iteration 2 RMS(Cart)= 0.00562887 RMS(Int)= 0.00017947 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00017930 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017930 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03503 0.00131 0.00150 -0.01371 -0.01221 3.02282 R2 3.04038 -0.00093 0.00169 -0.01756 -0.01588 3.02450 R3 3.08537 -0.00337 0.00076 -0.01801 -0.01724 3.06813 R4 2.78362 0.00130 -0.00027 0.00400 0.00373 2.78735 R5 2.73492 -0.00108 0.00066 -0.01016 -0.00950 2.72541 R6 1.83395 0.00134 -0.00028 0.00491 0.00463 1.83858 R7 1.83439 0.00092 -0.00044 0.00588 0.00544 1.83983 R8 2.71024 -0.00097 0.00104 -0.01017 -0.00913 2.70112 R9 1.83424 0.00004 -0.00111 0.00433 0.00322 1.83746 R10 2.66247 0.00111 -0.00154 0.00601 0.00447 2.66694 R11 1.84092 -0.00043 0.00075 -0.00495 -0.00421 1.83671 R12 2.67315 -0.00001 0.00107 -0.01061 -0.00953 2.66361 R13 2.70790 -0.00049 0.00101 -0.00617 -0.00535 2.70255 R14 2.30907 -0.00040 0.00009 -0.00274 -0.00265 2.30642 R15 2.30334 -0.00030 0.00019 -0.00246 -0.00227 2.30107 R16 2.76717 0.00016 -0.00085 0.01111 0.01026 2.77743 R17 2.65510 -0.00090 -0.00000 -0.00277 -0.00275 2.65234 R18 2.61337 0.00032 -0.00032 0.00491 0.00461 2.61798 R19 2.60119 0.00176 -0.00050 0.01125 0.01075 2.61194 R20 2.67326 0.00013 -0.00023 -0.00013 -0.00037 2.67289 R21 1.91622 0.00027 -0.00043 0.00451 0.00409 1.92031 R22 2.85476 0.00027 -0.00053 0.00412 0.00359 2.85836 R23 2.07088 -0.00005 -0.00013 0.00051 0.00038 2.07126 R24 2.06708 0.00015 0.00015 0.00036 0.00051 2.06759 R25 2.91575 0.00115 0.00212 -0.00133 0.00099 2.91675 R26 2.07156 -0.00005 0.00009 0.00018 0.00028 2.07183 R27 2.91828 0.00044 -0.00018 0.00283 0.00249 2.92078 R28 2.07971 0.00004 0.00002 -0.00108 -0.00106 2.07865 R29 2.93200 -0.00122 -0.00082 -0.00155 -0.00225 2.92975 R30 2.06076 0.00081 -0.00065 0.00622 0.00558 2.06634 R31 2.06175 -0.00033 0.00047 -0.00363 -0.00316 2.05859 R32 2.74424 0.00182 -0.00069 0.01308 0.01237 2.75661 R33 2.55069 -0.00022 0.00017 -0.00307 -0.00290 2.54779 R34 2.04870 0.00032 -0.00036 0.00424 0.00388 2.05258 R35 2.04336 0.00022 -0.00044 0.00457 0.00413 2.04749 A1 1.74300 -0.00005 0.00029 0.00214 0.00244 1.74543 A2 1.77151 -0.00013 -0.00032 -0.00336 -0.00369 1.76782 A3 2.08696 -0.00005 -0.00029 0.00043 0.00014 2.08710 A4 1.85244 0.00025 -0.00061 0.00547 0.00486 1.85730 A5 1.99408 -0.00034 -0.00034 -0.00229 -0.00262 1.99145 A6 1.98278 0.00033 0.00112 -0.00148 -0.00036 1.98243 A7 2.08423 0.00045 -0.00208 0.01893 0.01685 2.10108 A8 1.95014 0.00060 -0.00057 0.01271 0.01213 1.96227 A9 1.90380 0.00037 -0.00004 0.00947 0.00943 1.91323 A10 1.86831 0.00021 0.00410 -0.00659 -0.00249 1.86581 A11 1.84661 -0.00003 -0.00268 0.01911 0.01643 1.86304 A12 1.92278 0.00012 -0.00250 0.01624 0.01234 1.93512 A13 2.07154 -0.00096 0.00132 -0.00483 -0.00368 2.06786 A14 2.08776 0.00073 -0.00114 0.00785 0.00657 2.09434 A15 2.10703 0.00028 -0.00030 0.00210 0.00174 2.10877 A16 2.24799 -0.00024 -0.00004 0.00036 0.00033 2.24832 A17 2.01039 -0.00002 0.00002 -0.00321 -0.00319 2.00720 A18 2.02456 0.00027 0.00002 0.00288 0.00289 2.02745 A19 1.90095 -0.00026 -0.00047 0.00331 0.00284 1.90379 A20 1.91330 0.00004 -0.00024 -0.00053 -0.00078 1.91252 A21 1.90546 0.00016 -0.00003 0.00441 0.00438 1.90984 A22 1.90200 0.00005 -0.00024 0.00559 0.00535 1.90735 A23 1.92006 0.00001 0.00127 -0.01426 -0.01298 1.90708 A24 1.92193 -0.00001 -0.00029 0.00148 0.00119 1.92312 A25 1.89796 0.00042 -0.00082 0.01304 0.01237 1.91034 A26 1.88951 -0.00013 -0.00119 0.00388 0.00223 1.89174 A27 1.93565 -0.00034 -0.00034 -0.00509 -0.00524 1.93041 A28 2.02288 -0.00021 0.00269 -0.01132 -0.00843 2.01445 A29 1.84320 0.00008 0.00154 -0.01716 -0.01567 1.82753 A30 1.87442 0.00016 -0.00190 0.01595 0.01407 1.88848 A31 1.91283 -0.00020 0.00068 -0.00485 -0.00386 1.90897 A32 1.85090 -0.00014 -0.00401 0.02239 0.01761 1.86850 A33 1.91388 0.00023 0.00067 -0.00138 -0.00052 1.91337 A34 1.96470 0.00040 0.00155 -0.01073 -0.00870 1.95600 A35 1.90766 0.00001 0.00023 0.00182 0.00183 1.90949 A36 1.91293 -0.00029 0.00079 -0.00676 -0.00601 1.90692 A37 1.84853 0.00155 0.00458 0.01311 0.01793 1.86647 A38 1.93297 -0.00141 -0.00525 -0.01360 -0.01892 1.91404 A39 1.93067 -0.00002 0.00158 -0.00375 -0.00225 1.92842 A40 1.82114 -0.00024 -0.00190 0.00970 0.00744 1.82858 A41 1.96226 -0.00029 0.00154 -0.00751 -0.00583 1.95643 A42 1.96252 0.00044 -0.00062 0.00297 0.00249 1.96502 A43 1.97428 0.00037 0.00359 -0.01656 -0.01267 1.96161 A44 1.97936 -0.00032 -0.00017 0.00457 0.00464 1.98400 A45 1.87099 0.00014 0.00234 -0.00447 -0.00229 1.86870 A46 1.79344 0.00047 -0.00136 0.00483 0.00269 1.79613 A47 1.93096 -0.00035 -0.00313 0.01249 0.00956 1.94051 A48 1.91493 -0.00035 -0.00172 0.00026 -0.00124 1.91370 A49 2.14363 -0.00021 -0.00002 0.00337 0.00329 2.14693 A50 2.14759 0.00006 -0.00014 -0.00290 -0.00309 2.14450 A51 1.99190 0.00014 0.00016 -0.00064 -0.00046 1.99144 A52 2.09862 0.00055 -0.00009 0.00509 0.00501 2.10363 A53 2.21865 -0.00024 -0.00013 -0.00167 -0.00180 2.21685 A54 1.96591 -0.00031 0.00023 -0.00342 -0.00321 1.96270 A55 2.15624 0.00015 0.00026 -0.00088 -0.00060 2.15564 A56 1.99931 -0.00006 0.00054 -0.00598 -0.00547 1.99384 A57 2.12751 -0.00009 -0.00079 0.00697 0.00615 2.13366 A58 2.09542 -0.00002 -0.00026 0.00217 0.00192 2.09734 A59 2.06887 -0.00024 0.00033 -0.00580 -0.00547 2.06339 A60 2.11889 0.00025 -0.00008 0.00362 0.00354 2.12243 D1 2.97237 0.00067 0.00817 0.04391 0.05208 3.02445 D2 1.07239 0.00045 0.00881 0.03842 0.04724 1.11963 D3 -1.12366 0.00016 0.00779 0.04295 0.05074 -1.07292 D4 -0.69423 -0.00009 -0.00856 -0.00297 -0.01154 -0.70576 D5 1.14061 -0.00019 -0.00896 -0.00442 -0.01338 1.12723 D6 -2.94375 0.00020 -0.00821 -0.00371 -0.01192 -2.95567 D7 -2.54090 -0.00027 -0.00872 -0.01229 -0.02101 -2.56191 D8 1.92820 -0.00024 -0.00875 -0.01496 -0.02371 1.90449 D9 -0.27748 -0.00022 -0.00862 -0.01515 -0.02377 -0.30125 D10 2.93095 0.00017 0.01098 0.03230 0.04328 2.97423 D11 0.85134 0.00024 0.01170 0.02383 0.03553 0.88687 D12 -1.25535 0.00012 0.01223 0.01959 0.03182 -1.22353 D13 2.90673 -0.00008 -0.09276 -0.07496 -0.16749 2.73924 D14 -1.41208 -0.00020 -0.09506 -0.06305 -0.15840 -1.57048 D15 0.77594 -0.00068 -0.09852 -0.07188 -0.17034 0.60559 D16 1.21857 -0.00054 0.03074 -0.05062 -0.02021 1.19835 D17 -0.81502 -0.00119 0.03011 -0.04848 -0.01805 -0.83306 D18 -2.93134 -0.00065 0.03075 -0.04855 -0.01780 -2.94914 D19 -2.45240 -0.00001 -0.01242 0.08175 0.06938 -2.38302 D20 -0.24090 -0.00008 -0.01040 0.07889 0.06863 -0.17227 D21 1.81133 -0.00015 -0.01361 0.09768 0.08405 1.89538 D22 2.60138 0.00013 0.01688 -0.10763 -0.09093 2.51045 D23 0.47630 -0.00015 0.01703 -0.10541 -0.08882 0.38748 D24 -1.58771 0.00016 0.01800 -0.10925 -0.09138 -1.67909 D25 1.18216 0.00013 0.00959 -0.03983 -0.03041 1.15175 D26 -0.95038 0.00012 0.00991 -0.04721 -0.03708 -0.98746 D27 -3.02269 -0.00002 0.00962 -0.04849 -0.03889 -3.06158 D28 -1.76470 -0.00013 0.01032 -0.06931 -0.05918 -1.82388 D29 2.38594 -0.00014 0.01063 -0.07669 -0.06585 2.32009 D30 0.31363 -0.00028 0.01034 -0.07797 -0.06766 0.24597 D31 0.14255 0.00005 0.00173 -0.02283 -0.02103 0.12152 D32 -3.01115 -0.00038 0.00189 -0.03754 -0.03559 -3.04674 D33 3.08719 0.00036 0.00090 0.00764 0.00854 3.09573 D34 -0.06650 -0.00007 0.00106 -0.00707 -0.00602 -0.07253 D35 3.00552 0.00012 -0.00098 0.03127 0.03038 3.03590 D36 -0.15293 0.00024 -0.00076 0.03792 0.03722 -0.11571 D37 0.06269 -0.00000 -0.00042 0.00194 0.00152 0.06422 D38 -3.09576 0.00011 -0.00020 0.00860 0.00837 -3.08739 D39 -3.10946 -0.00034 -0.00106 -0.00856 -0.00958 -3.11904 D40 0.04427 0.00009 -0.00123 0.00614 0.00491 0.04918 D41 0.00711 -0.00038 -0.00103 -0.00718 -0.00817 -0.00106 D42 -3.12234 0.00005 -0.00119 0.00752 0.00632 -3.11603 D43 3.12684 -0.00001 0.00065 0.00011 0.00076 3.12759 D44 -0.01182 -0.00003 0.00064 0.00016 0.00081 -0.01101 D45 0.01044 0.00004 0.00062 -0.00121 -0.00059 0.00985 D46 -3.12822 0.00001 0.00061 -0.00116 -0.00054 -3.12876 D47 1.20252 0.00008 0.00159 -0.02441 -0.02257 1.17995 D48 -3.02538 0.00002 -0.00202 -0.00631 -0.00855 -3.03392 D49 -0.89537 -0.00008 0.00021 -0.02086 -0.02070 -0.91607 D50 -2.99402 0.00001 0.00088 -0.01980 -0.01865 -3.01267 D51 -0.93873 -0.00005 -0.00272 -0.00170 -0.00463 -0.94337 D52 1.19127 -0.00015 -0.00050 -0.01625 -0.01678 1.17448 D53 -0.88533 0.00004 0.00115 -0.02326 -0.02185 -0.90718 D54 1.16996 -0.00002 -0.00245 -0.00516 -0.00784 1.16213 D55 -2.98322 -0.00012 -0.00023 -0.01972 -0.01999 -3.00321 D56 1.95066 -0.00093 -0.00541 -0.02450 -0.02982 1.92085 D57 -0.09047 0.00010 -0.00059 -0.01921 -0.01971 -0.11017 D58 -2.22207 -0.00011 0.00054 -0.02490 -0.02427 -2.24634 D59 -2.19551 -0.00063 -0.00555 -0.01224 -0.01775 -2.21326 D60 2.04655 0.00040 -0.00073 -0.00695 -0.00764 2.03891 D61 -0.08506 0.00019 0.00040 -0.01264 -0.01220 -0.09726 D62 -0.14042 -0.00054 -0.00331 -0.02952 -0.03278 -0.17320 D63 -2.18154 0.00049 0.00150 -0.02423 -0.02267 -2.20422 D64 1.97004 0.00028 0.00263 -0.02992 -0.02724 1.94280 D65 -2.64499 -0.00009 -0.01773 0.09033 0.07273 -2.57226 D66 -0.50427 0.00003 -0.01688 0.09004 0.07324 -0.43102 D67 1.53879 -0.00027 -0.02094 0.09851 0.07760 1.61638 D68 1.54668 0.00002 -0.01686 0.08796 0.07115 1.61783 D69 -2.59579 0.00014 -0.01600 0.08767 0.07166 -2.52412 D70 -0.55273 -0.00016 -0.02007 0.09615 0.07602 -0.47671 D71 -0.58034 -0.00005 -0.01877 0.09771 0.07884 -0.50150 D72 1.56038 0.00007 -0.01792 0.09742 0.07935 1.63973 D73 -2.67975 -0.00023 -0.02199 0.10590 0.08371 -2.59605 D74 0.50824 -0.00061 0.01188 -0.07214 -0.06023 0.44801 D75 -1.62906 -0.00120 0.00850 -0.05762 -0.04908 -1.67814 D76 2.59971 -0.00089 0.01354 -0.07464 -0.06096 2.53875 D77 2.49003 0.00043 0.01389 -0.05790 -0.04412 2.44591 D78 0.35273 -0.00016 0.01050 -0.04338 -0.03297 0.31976 D79 -1.70169 0.00016 0.01554 -0.06040 -0.04485 -1.74654 D80 -1.66173 0.00016 0.01419 -0.05910 -0.04498 -1.70670 D81 2.48416 -0.00042 0.01081 -0.04458 -0.03383 2.45033 D82 0.42974 -0.00011 0.01584 -0.06160 -0.04570 0.38404 D83 -3.13780 -0.00007 0.00013 -0.00576 -0.00564 3.13974 D84 0.00032 -0.00012 -0.00012 -0.00889 -0.00900 -0.00868 D85 0.00062 -0.00004 0.00014 -0.00581 -0.00568 -0.00507 D86 3.13873 -0.00009 -0.00010 -0.00894 -0.00904 3.12970 D87 -0.02669 0.00007 -0.00023 0.00512 0.00491 -0.02179 D88 3.11848 0.00013 0.00002 0.00836 0.00839 3.12687 D89 3.13296 -0.00005 -0.00048 -0.00189 -0.00236 3.13060 D90 -0.00505 0.00001 -0.00023 0.00136 0.00113 -0.00392 Item Value Threshold Converged? Maximum Force 0.003375 0.002500 NO RMS Force 0.000538 0.001667 YES Maximum Displacement 0.473795 0.010000 NO RMS Displacement 0.103543 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.599607 0.000000 3 O 1.600498 2.451530 0.000000 4 O 1.623584 2.492294 2.581917 0.000000 5 O 7.095467 5.551404 7.849110 7.577959 0.000000 6 O 5.707504 4.467231 6.833624 6.291670 2.663906 7 O 4.429362 2.884597 5.007623 4.701001 3.270366 8 O 1.475003 2.657806 2.581723 2.593835 7.689752 9 O 5.855309 4.743958 6.847611 5.340269 4.310572 10 O 9.031226 8.055448 9.419346 8.207521 7.424923 11 N 6.447263 5.043332 7.007162 6.269763 3.538277 12 N 7.262902 6.196315 7.910063 6.550842 5.583327 13 C 2.640537 1.442227 3.837248 3.059655 4.637859 14 C 5.810462 4.268318 6.412569 5.983051 2.389793 15 C 3.921289 2.407081 4.809889 4.447185 3.188221 16 C 6.269524 4.771019 7.142553 6.507558 1.429369 17 C 5.156823 3.790695 6.239339 5.494872 2.436864 18 C 6.354598 5.147282 7.109315 5.867369 4.347396 19 C 8.150491 7.058040 8.574574 7.476689 6.241560 20 C 7.333133 5.952850 7.645951 7.151211 4.365802 21 C 8.121881 6.875762 8.387760 7.712954 5.618722 22 H 2.155331 3.291323 3.145431 0.973594 8.310658 23 H 2.167139 2.488919 0.972933 2.817737 7.580709 24 H 7.783273 6.288258 8.643092 8.229523 0.972342 25 H 6.075039 4.740876 7.030693 6.814040 2.218927 26 H 7.476493 6.564310 8.225377 6.584375 6.281272 27 H 2.833164 2.083469 4.229564 3.401744 4.970333 28 H 2.973013 2.080079 4.207857 2.772979 4.999232 29 H 6.422720 4.843538 6.826475 6.753109 2.334530 30 H 4.082303 2.594609 4.783622 4.958085 3.230085 31 H 6.991910 5.569386 7.949841 7.026450 2.081582 32 H 5.179970 4.010657 6.427961 5.240419 3.299706 33 H 7.559895 6.110750 7.736678 7.589474 4.185447 34 H 8.930952 7.699710 9.050766 8.550315 6.375755 6 7 8 9 10 6 O 0.000000 7 O 3.583416 0.000000 8 O 5.870859 5.457877 0.000000 9 O 4.371890 3.004303 6.748066 0.000000 10 O 8.610099 6.057453 10.295696 4.573341 0.000000 11 N 4.824270 2.350929 7.552485 2.307835 4.062974 12 N 6.413485 4.171297 8.404148 2.287186 2.287608 13 C 3.297027 2.401770 3.318983 3.689834 7.588974 14 C 3.628009 1.409524 6.778237 2.785790 5.527478 15 C 2.458155 1.430127 4.622644 3.417320 7.225554 16 C 2.480425 2.396184 6.961316 2.896420 6.408945 17 C 1.411286 2.393935 5.641450 3.051397 7.254944 18 C 5.047042 2.959434 7.415011 1.220507 3.595179 19 C 7.469126 4.893631 9.397801 3.621656 1.217675 20 C 6.044580 3.306196 8.548856 3.551724 3.578246 21 C 7.222744 4.445326 9.402443 4.071400 2.397792 22 H 6.806452 5.569942 2.599143 5.943587 8.877797 23 H 6.889445 4.584145 3.409896 6.518314 8.721640 24 H 2.754900 4.119146 8.270232 4.674150 7.863547 25 H 0.971947 3.657863 6.281704 4.921535 8.885498 26 H 6.818763 4.848607 8.555623 2.476311 2.484850 27 H 3.045341 3.343154 2.987326 4.325300 8.501404 28 H 3.830253 2.585301 3.780691 2.968470 6.844716 29 H 4.155691 2.067954 7.405136 3.831426 5.917093 30 H 2.527401 2.076548 4.640903 4.478573 8.101171 31 H 3.078965 3.204311 7.677556 2.591761 5.998191 32 H 2.020135 2.931091 5.618952 2.528607 7.028755 33 H 6.132863 3.432933 8.760904 4.385258 4.514574 34 H 8.157666 5.303836 10.255298 5.154731 2.704294 11 12 13 14 15 11 N 0.000000 12 N 2.337682 0.000000 13 C 4.381612 5.506169 0.000000 14 C 1.469752 3.691703 3.567951 0.000000 15 C 3.492239 5.148635 1.512577 2.338491 0.000000 16 C 2.547547 4.382486 3.708914 1.543476 2.421426 17 C 3.522538 5.053876 2.536468 2.450724 1.545609 18 C 1.403560 1.382178 4.324079 2.469310 3.827336 19 C 2.848225 1.414435 6.553195 4.312791 6.078410 20 C 1.385376 2.680271 5.526677 2.472930 4.618633 21 C 2.408174 2.388444 6.489573 3.732980 5.765921 22 H 7.092171 7.220673 3.723449 6.818970 5.190756 23 H 6.444020 7.348467 3.879121 5.953963 4.662312 24 H 4.177500 6.012817 5.250619 3.201086 3.892440 25 H 4.935306 6.781293 3.769791 3.598841 2.671950 26 H 3.245943 1.016182 5.816077 4.491228 5.665224 27 H 5.262920 6.342851 1.096062 4.361975 2.141080 28 H 4.073002 4.757945 1.094119 3.615464 2.139435 29 H 2.044636 4.381474 4.351153 1.096368 3.004344 30 H 4.235326 6.108367 2.145566 2.898520 1.099976 31 H 2.607136 3.983883 4.398857 2.201737 3.315862 32 H 3.723862 4.752384 2.598942 3.025246 2.189164 33 H 2.081966 3.763323 5.807738 2.584856 4.736660 34 H 3.391839 3.379770 7.427755 4.598307 6.670629 16 17 18 19 20 16 C 0.000000 17 C 1.550358 0.000000 18 C 3.069122 3.679256 0.000000 19 C 5.235422 6.117118 2.522320 0.000000 20 C 3.693436 4.806294 2.425267 2.433588 0.000000 21 C 4.862309 5.929976 2.851004 1.458734 1.348231 22 H 7.221514 6.109154 6.577121 8.205704 8.021650 23 H 6.862641 6.148692 6.624041 7.892456 6.951271 24 H 1.948526 2.825971 4.819483 6.723354 5.029142 25 H 2.541352 1.930489 5.410235 7.705345 6.019165 26 H 5.000299 5.487278 2.032335 2.073839 3.696369 27 H 4.158327 2.722226 5.131793 7.475804 6.478801 28 H 3.829547 2.822505 3.698020 5.890457 5.252320 29 H 2.154423 3.222474 3.331468 4.710198 2.460354 30 H 2.943174 2.172636 4.792598 6.927650 5.205465 31 H 1.093459 2.213937 2.802387 4.899238 3.751449 32 H 2.173937 1.089360 3.456847 5.976751 5.096796 33 H 3.848115 5.028115 3.364914 3.439720 1.086180 34 H 5.771257 6.900436 3.934394 2.190148 2.126691 21 22 23 24 25 21 C 0.000000 22 H 8.544334 0.000000 23 H 7.642557 3.561002 0.000000 24 H 6.200252 8.902870 8.427815 0.000000 25 H 7.277019 7.398516 7.036254 2.381659 0.000000 26 H 3.311059 7.144895 7.727175 6.630788 7.301236 27 H 7.464650 3.830481 4.497163 5.441180 3.634180 28 H 6.044327 3.407033 4.164862 5.565179 4.431084 29 H 3.808442 7.632754 6.304890 3.229444 3.870011 30 H 6.439557 5.697363 4.689362 3.968650 2.400562 31 H 4.726846 7.684730 7.662629 2.176271 3.303883 32 H 6.053234 5.747270 6.385069 3.517549 2.810300 33 H 2.135506 8.503326 7.018669 4.919561 5.935777 34 H 1.083485 9.401932 8.244559 6.965491 8.135415 26 27 28 29 30 26 H 0.000000 27 H 6.568297 0.000000 28 H 4.936998 1.796136 0.000000 29 H 5.280515 5.134770 4.554350 0.000000 30 H 6.692685 2.517080 3.046188 3.215199 0.000000 31 H 4.501476 4.802307 4.290985 2.855817 3.972323 32 H 4.994374 2.675562 2.515734 3.973586 3.035268 33 H 4.778875 6.750724 5.727584 2.098561 5.104695 34 H 4.224421 8.428922 7.028111 4.474953 7.256969 31 32 33 34 31 H 0.000000 32 H 2.368733 0.000000 33 H 4.104778 5.524423 0.000000 34 H 5.669492 7.090124 2.495673 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.942878 -1.094003 0.097973 2 8 0 -2.646751 -0.262420 0.530715 3 8 0 -4.271369 -1.835076 1.478009 4 8 0 -3.290233 -2.213639 -0.880032 5 8 0 1.429512 3.502678 0.692609 6 8 0 -0.748252 3.541527 -0.841088 7 8 0 0.108834 0.516603 0.878246 8 8 0 -5.094603 -0.390095 -0.496734 9 8 0 1.539363 -0.085107 -1.694179 10 8 0 4.872393 -2.970792 -0.477965 11 7 0 2.382527 0.104114 0.445768 12 7 0 3.218932 -1.493756 -1.041510 13 6 0 -1.890131 0.473065 -0.452447 14 6 0 1.382749 1.116442 0.814282 15 6 0 -0.876280 1.344835 0.254669 16 6 0 1.299154 2.337914 -0.125577 17 6 0 -0.129457 2.278470 -0.724866 18 6 0 2.312361 -0.471602 -0.832360 19 6 0 4.147448 -2.054897 -0.133983 20 6 0 3.239401 -0.405403 1.407759 21 6 0 4.100542 -1.416781 1.176937 22 1 0 -3.919185 -2.434480 -1.589632 23 1 0 -3.469440 -2.148269 1.931241 24 1 0 1.744530 4.219415 0.115980 25 1 0 -0.624045 3.993605 0.010310 26 1 0 3.195872 -1.904925 -1.970507 27 1 0 -2.566447 1.106463 -1.037900 28 1 0 -1.367301 -0.228865 -1.108984 29 1 0 1.694126 1.467437 1.805175 30 1 0 -1.385272 1.951959 1.017738 31 1 0 2.077675 2.320278 -0.893202 32 1 0 -0.089471 1.848749 -1.725089 33 1 0 3.169074 0.086986 2.373365 34 1 0 4.766981 -1.782499 1.948978 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3851007 0.1581678 0.1262123 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1984.1167102726 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73122690 A.U. after 13 cycles Convg = 0.5645D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.004957407 RMS 0.000987901 Step number 25 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test=-1.03D+00 RLast= 4.94D-01 DXMaxT set to 3.54D-01 Eigenvalues --- 0.00094 0.00246 0.00344 0.00381 0.01110 Eigenvalues --- 0.01555 0.02024 0.02386 0.02471 0.02620 Eigenvalues --- 0.02671 0.02677 0.02770 0.02813 0.02854 Eigenvalues --- 0.03139 0.03645 0.03971 0.04400 0.04538 Eigenvalues --- 0.04888 0.04960 0.05319 0.05455 0.05490 Eigenvalues --- 0.05846 0.05993 0.06038 0.06272 0.06541 Eigenvalues --- 0.07388 0.07743 0.08801 0.11525 0.11723 Eigenvalues --- 0.13764 0.14227 0.14397 0.14701 0.15323 Eigenvalues --- 0.15697 0.15998 0.16031 0.16066 0.16196 Eigenvalues --- 0.16777 0.17336 0.18709 0.19091 0.19803 Eigenvalues --- 0.20804 0.21446 0.22027 0.22276 0.22380 Eigenvalues --- 0.23061 0.23261 0.24564 0.25067 0.25402 Eigenvalues --- 0.26046 0.27833 0.28602 0.30906 0.33650 Eigenvalues --- 0.33958 0.34006 0.34248 0.34302 0.35038 Eigenvalues --- 0.36954 0.37481 0.39017 0.41237 0.42890 Eigenvalues --- 0.44816 0.46331 0.48419 0.48654 0.50533 Eigenvalues --- 0.51096 0.51587 0.52800 0.53143 0.57148 Eigenvalues --- 0.60641 0.61117 0.61500 0.67118 0.76525 Eigenvalues --- 0.77355 0.93926 0.94679 0.96028 0.99947 Eigenvalues --- 1.022611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.556 < 0.970 Cut down GDIIS temporarily because of the cosine check. E 7 Iteration 1 RMS(Cart)= 0.05316289 RMS(Int)= 0.00091638 Iteration 2 RMS(Cart)= 0.00140770 RMS(Int)= 0.00004544 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00004544 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.02282 0.00496 0.00000 0.01014 0.01014 3.03296 R2 3.02450 0.00462 0.00000 0.01153 0.01153 3.03604 R3 3.06813 0.00207 0.00000 0.01080 0.01080 3.07893 R4 2.78735 -0.00072 0.00000 -0.00208 -0.00208 2.78527 R5 2.72541 0.00063 0.00000 0.00596 0.00596 2.73138 R6 1.83858 -0.00129 0.00000 -0.00286 -0.00286 1.83572 R7 1.83983 -0.00212 0.00000 -0.00394 -0.00394 1.83588 R8 2.70112 0.00299 0.00000 0.00669 0.00669 2.70781 R9 1.83746 -0.00291 0.00000 -0.00413 -0.00413 1.83333 R10 2.66694 -0.00237 0.00000 -0.00331 -0.00331 2.66363 R11 1.83671 0.00101 0.00000 0.00323 0.00323 1.83994 R12 2.66361 0.00058 0.00000 0.00622 0.00623 2.66985 R13 2.70255 0.00114 0.00000 0.00466 0.00462 2.70717 R14 2.30642 0.00188 0.00000 0.00232 0.00232 2.30874 R15 2.30107 0.00073 0.00000 0.00158 0.00158 2.30265 R16 2.77743 -0.00106 0.00000 -0.00540 -0.00540 2.77203 R17 2.65234 -0.00170 0.00000 -0.00001 -0.00001 2.65233 R18 2.61798 -0.00152 0.00000 -0.00393 -0.00393 2.61405 R19 2.61194 -0.00170 0.00000 -0.00696 -0.00696 2.60498 R20 2.67289 -0.00046 0.00000 0.00020 0.00020 2.67309 R21 1.92031 -0.00157 0.00000 -0.00332 -0.00332 1.91699 R22 2.85836 0.00034 0.00000 -0.00153 -0.00153 2.85683 R23 2.07126 -0.00021 0.00000 -0.00049 -0.00049 2.07077 R24 2.06759 0.00018 0.00000 -0.00004 -0.00004 2.06755 R25 2.91675 0.00021 0.00000 0.00113 0.00118 2.91793 R26 2.07183 -0.00017 0.00000 -0.00055 -0.00055 2.07129 R27 2.92078 0.00116 0.00000 0.00028 0.00023 2.92101 R28 2.07865 0.00006 0.00000 0.00067 0.00067 2.07933 R29 2.92975 0.00112 0.00000 -0.00026 -0.00024 2.92951 R30 2.06634 -0.00095 0.00000 -0.00340 -0.00340 2.06294 R31 2.05859 0.00069 0.00000 0.00158 0.00158 2.06017 R32 2.75661 -0.00155 0.00000 -0.00767 -0.00767 2.74894 R33 2.54779 0.00048 0.00000 0.00207 0.00207 2.54986 R34 2.05258 -0.00106 0.00000 -0.00296 -0.00296 2.04962 R35 2.04749 -0.00127 0.00000 -0.00339 -0.00339 2.04410 A1 1.74543 -0.00015 0.00000 -0.00211 -0.00211 1.74333 A2 1.76782 0.00060 0.00000 0.00372 0.00371 1.77153 A3 2.08710 -0.00028 0.00000 -0.00089 -0.00089 2.08621 A4 1.85730 -0.00039 0.00000 -0.00343 -0.00343 1.85387 A5 1.99145 -0.00030 0.00000 0.00048 0.00048 1.99193 A6 1.98243 0.00050 0.00000 0.00177 0.00176 1.98419 A7 2.10108 -0.00131 0.00000 -0.01217 -0.01217 2.08892 A8 1.96227 -0.00018 0.00000 -0.00661 -0.00661 1.95567 A9 1.91323 -0.00027 0.00000 -0.00604 -0.00604 1.90719 A10 1.86581 0.00212 0.00000 0.00605 0.00605 1.87187 A11 1.86304 -0.00361 0.00000 -0.01574 -0.01574 1.84730 A12 1.93512 0.00006 0.00000 -0.00319 -0.00349 1.93163 A13 2.06786 -0.00127 0.00000 0.00275 0.00273 2.07058 A14 2.09434 0.00095 0.00000 -0.00337 -0.00338 2.09095 A15 2.10877 0.00034 0.00000 -0.00090 -0.00092 2.10785 A16 2.24832 -0.00041 0.00000 -0.00113 -0.00113 2.24719 A17 2.00720 0.00021 0.00000 0.00229 0.00229 2.00949 A18 2.02745 0.00020 0.00000 -0.00117 -0.00117 2.02627 A19 1.90379 -0.00082 0.00000 -0.00370 -0.00371 1.90008 A20 1.91252 0.00022 0.00000 -0.00023 -0.00024 1.91228 A21 1.90984 -0.00004 0.00000 -0.00212 -0.00211 1.90772 A22 1.90735 -0.00011 0.00000 -0.00372 -0.00373 1.90362 A23 1.90708 0.00098 0.00000 0.01046 0.01046 1.91754 A24 1.92312 -0.00023 0.00000 -0.00070 -0.00069 1.92243 A25 1.91034 -0.00092 0.00000 -0.00756 -0.00752 1.90281 A26 1.89174 0.00066 0.00000 -0.00141 -0.00151 1.89024 A27 1.93041 0.00016 0.00000 0.00068 0.00071 1.93112 A28 2.01445 -0.00056 0.00000 0.00577 0.00580 2.02025 A29 1.82753 0.00156 0.00000 0.01298 0.01298 1.84051 A30 1.88848 -0.00088 0.00000 -0.01019 -0.01020 1.87828 A31 1.90897 0.00043 0.00000 0.00310 0.00319 1.91217 A32 1.86850 -0.00072 0.00000 -0.01090 -0.01110 1.85741 A33 1.91337 -0.00016 0.00000 -0.00182 -0.00178 1.91159 A34 1.95600 0.00083 0.00000 0.00744 0.00757 1.96357 A35 1.90949 -0.00029 0.00000 -0.00149 -0.00155 1.90794 A36 1.90692 -0.00010 0.00000 0.00340 0.00335 1.91027 A37 1.86647 -0.00015 0.00000 -0.00757 -0.00752 1.85895 A38 1.91404 0.00104 0.00000 0.00591 0.00589 1.91994 A39 1.92842 0.00034 0.00000 0.00542 0.00540 1.93382 A40 1.82858 -0.00065 0.00000 -0.00458 -0.00468 1.82390 A41 1.95643 -0.00024 0.00000 0.00284 0.00287 1.95930 A42 1.96502 -0.00036 0.00000 -0.00267 -0.00263 1.96238 A43 1.96161 0.00205 0.00000 0.01746 0.01757 1.97918 A44 1.98400 -0.00195 0.00000 -0.00790 -0.00789 1.97612 A45 1.86870 -0.00047 0.00000 -0.00165 -0.00168 1.86702 A46 1.79613 0.00062 0.00000 0.00181 0.00159 1.79772 A47 1.94051 -0.00096 0.00000 -0.01018 -0.01011 1.93040 A48 1.91370 0.00070 0.00000 -0.00005 -0.00001 1.91369 A49 2.14693 -0.00109 0.00000 -0.00274 -0.00274 2.14418 A50 2.14450 0.00070 0.00000 0.00162 0.00161 2.14611 A51 1.99144 0.00039 0.00000 0.00128 0.00127 1.99271 A52 2.10363 -0.00010 0.00000 -0.00274 -0.00274 2.10089 A53 2.21685 -0.00029 0.00000 0.00041 0.00041 2.21726 A54 1.96270 0.00039 0.00000 0.00233 0.00233 1.96503 A55 2.15564 -0.00028 0.00000 0.00054 0.00054 2.15618 A56 1.99384 0.00081 0.00000 0.00486 0.00486 1.99870 A57 2.13366 -0.00053 0.00000 -0.00542 -0.00542 2.12825 A58 2.09734 -0.00042 0.00000 -0.00162 -0.00162 2.09571 A59 2.06339 0.00031 0.00000 0.00334 0.00334 2.06674 A60 2.12243 0.00011 0.00000 -0.00172 -0.00172 2.12071 D1 3.02445 0.00029 0.00000 -0.02088 -0.02088 3.00357 D2 1.11963 0.00058 0.00000 -0.01765 -0.01765 1.10198 D3 -1.07292 -0.00040 0.00000 -0.02253 -0.02253 -1.09545 D4 -0.70576 -0.00039 0.00000 0.00706 0.00706 -0.69871 D5 1.12723 0.00010 0.00000 0.00941 0.00941 1.13664 D6 -2.95567 0.00025 0.00000 0.00939 0.00940 -2.94628 D7 -2.56191 -0.00036 0.00000 0.01460 0.01460 -2.54732 D8 1.90449 -0.00030 0.00000 0.01652 0.01652 1.92101 D9 -0.30125 0.00004 0.00000 0.01730 0.01730 -0.28395 D10 2.97423 -0.00028 0.00000 -0.02249 -0.02249 2.95174 D11 0.88687 0.00022 0.00000 -0.01558 -0.01558 0.87130 D12 -1.22353 0.00040 0.00000 -0.01325 -0.01325 -1.23678 D13 2.73924 0.00092 0.00000 0.08855 0.08860 2.82784 D14 -1.57048 0.00059 0.00000 0.08214 0.08206 -1.48841 D15 0.60559 0.00110 0.00000 0.08664 0.08667 0.69226 D16 1.19835 0.00086 0.00000 -0.01141 -0.01153 1.18682 D17 -0.83306 -0.00004 0.00000 -0.02050 -0.02039 -0.85346 D18 -2.94914 0.00062 0.00000 -0.01434 -0.01433 -2.96347 D19 -2.38302 0.00095 0.00000 -0.02863 -0.02864 -2.41165 D20 -0.17227 0.00008 0.00000 -0.02746 -0.02746 -0.19973 D21 1.89538 -0.00050 0.00000 -0.04032 -0.04035 1.85503 D22 2.51045 0.00064 0.00000 0.04348 0.04342 2.55386 D23 0.38748 -0.00017 0.00000 0.03928 0.03914 0.42662 D24 -1.67909 0.00044 0.00000 0.04245 0.04238 -1.63670 D25 1.15175 0.00008 0.00000 0.02493 0.02490 1.17665 D26 -0.98746 0.00033 0.00000 0.02859 0.02866 -0.95880 D27 -3.06158 0.00067 0.00000 0.02909 0.02906 -3.03252 D28 -1.82388 -0.00012 0.00000 0.03528 0.03524 -1.78864 D29 2.32009 0.00014 0.00000 0.03894 0.03901 2.35910 D30 0.24597 0.00047 0.00000 0.03943 0.03940 0.28537 D31 0.12152 -0.00008 0.00000 0.01308 0.01310 0.13462 D32 -3.04674 0.00009 0.00000 0.01972 0.01974 -3.02700 D33 3.09573 0.00017 0.00000 0.00241 0.00241 3.09814 D34 -0.07253 0.00034 0.00000 0.00905 0.00905 -0.06348 D35 3.03590 -0.00016 0.00000 -0.01580 -0.01578 3.02013 D36 -0.11571 -0.00009 0.00000 -0.01759 -0.01758 -0.13329 D37 0.06422 -0.00021 0.00000 -0.00556 -0.00555 0.05867 D38 -3.08739 -0.00014 0.00000 -0.00735 -0.00735 -3.09474 D39 -3.11904 -0.00016 0.00000 -0.00022 -0.00021 -3.11925 D40 0.04918 -0.00029 0.00000 -0.00678 -0.00678 0.04240 D41 -0.00106 -0.00015 0.00000 -0.00096 -0.00095 -0.00201 D42 -3.11603 -0.00028 0.00000 -0.00751 -0.00752 -3.12355 D43 3.12759 0.00013 0.00000 0.00004 0.00003 3.12763 D44 -0.01101 0.00004 0.00000 0.00043 0.00043 -0.01058 D45 0.00985 0.00012 0.00000 0.00073 0.00074 0.01059 D46 -3.12876 0.00003 0.00000 0.00113 0.00113 -3.12762 D47 1.17995 0.00011 0.00000 0.00866 0.00871 1.18866 D48 -3.03392 0.00001 0.00000 0.00173 0.00168 -3.03225 D49 -0.91607 0.00022 0.00000 0.00990 0.00988 -0.90619 D50 -3.01267 -0.00018 0.00000 0.00393 0.00399 -3.00869 D51 -0.94337 -0.00028 0.00000 -0.00300 -0.00304 -0.94641 D52 1.17448 -0.00007 0.00000 0.00517 0.00517 1.17965 D53 -0.90718 0.00007 0.00000 0.00721 0.00727 -0.89991 D54 1.16213 -0.00003 0.00000 0.00028 0.00024 1.16237 D55 -3.00321 0.00018 0.00000 0.00846 0.00845 -2.99476 D56 1.92085 0.00069 0.00000 0.00468 0.00472 1.92556 D57 -0.11017 -0.00012 0.00000 0.00349 0.00353 -0.10664 D58 -2.24634 0.00087 0.00000 0.00810 0.00815 -2.23819 D59 -2.21326 -0.00040 0.00000 -0.00227 -0.00226 -2.21552 D60 2.03891 -0.00121 0.00000 -0.00346 -0.00345 2.03546 D61 -0.09726 -0.00021 0.00000 0.00115 0.00117 -0.09609 D62 -0.17320 0.00062 0.00000 0.01052 0.01051 -0.16269 D63 -2.20422 -0.00019 0.00000 0.00933 0.00932 -2.19489 D64 1.94280 0.00080 0.00000 0.01394 0.01393 1.95673 D65 -2.57226 0.00082 0.00000 -0.03685 -0.03684 -2.60910 D66 -0.43102 -0.00004 0.00000 -0.03586 -0.03582 -0.46684 D67 1.61638 0.00068 0.00000 -0.03958 -0.03956 1.57682 D68 1.61783 0.00027 0.00000 -0.03800 -0.03801 1.57982 D69 -2.52412 -0.00059 0.00000 -0.03701 -0.03699 -2.56111 D70 -0.47671 0.00014 0.00000 -0.04074 -0.04073 -0.51744 D71 -0.50150 0.00017 0.00000 -0.04335 -0.04341 -0.54491 D72 1.63973 -0.00069 0.00000 -0.04236 -0.04239 1.59735 D73 -2.59605 0.00004 0.00000 -0.04608 -0.04613 -2.64217 D74 0.44801 0.00206 0.00000 0.04680 0.04679 0.49479 D75 -1.67814 0.00021 0.00000 0.02860 0.02863 -1.64951 D76 2.53875 0.00067 0.00000 0.03942 0.03946 2.57821 D77 2.44591 0.00203 0.00000 0.03839 0.03835 2.48426 D78 0.31976 0.00018 0.00000 0.02019 0.02019 0.33995 D79 -1.74654 0.00064 0.00000 0.03101 0.03103 -1.71551 D80 -1.70670 0.00111 0.00000 0.03734 0.03731 -1.66939 D81 2.45033 -0.00075 0.00000 0.01914 0.01915 2.46948 D82 0.38404 -0.00029 0.00000 0.02996 0.02998 0.41402 D83 3.13974 0.00007 0.00000 0.00436 0.00436 -3.13908 D84 -0.00868 -0.00005 0.00000 0.00476 0.00476 -0.00392 D85 -0.00507 0.00016 0.00000 0.00393 0.00393 -0.00114 D86 3.12970 0.00004 0.00000 0.00432 0.00433 3.13402 D87 -0.02179 -0.00007 0.00000 -0.00157 -0.00157 -0.02336 D88 3.12687 0.00005 0.00000 -0.00200 -0.00200 3.12487 D89 3.13060 -0.00015 0.00000 0.00030 0.00030 3.13091 D90 -0.00392 -0.00003 0.00000 -0.00013 -0.00013 -0.00405 Item Value Threshold Converged? Maximum Force 0.004957 0.002500 NO RMS Force 0.000988 0.001667 YES Maximum Displacement 0.222208 0.010000 NO RMS Displacement 0.053078 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.604975 0.000000 3 O 1.606602 2.458144 0.000000 4 O 1.629300 2.504671 2.588057 0.000000 5 O 7.073885 5.530804 7.835328 7.589449 0.000000 6 O 5.695658 4.474118 6.850575 6.265521 2.676056 7 O 4.445998 2.891608 5.028730 4.736218 3.271522 8 O 1.473901 2.660879 2.586423 2.599306 7.642754 9 O 6.015916 4.869373 6.992453 5.532384 4.287710 10 O 9.102155 8.079475 9.455887 8.337213 7.437337 11 N 6.503507 5.073312 7.050695 6.371772 3.537759 12 N 7.370706 6.259278 7.993372 6.709778 5.583215 13 C 2.638720 1.445383 3.842041 3.051841 4.633883 14 C 5.834471 4.278682 6.435273 6.042153 2.386425 15 C 3.918701 2.405773 4.819664 4.451683 3.178617 16 C 6.283251 4.779068 7.159987 6.546579 1.432910 17 C 5.157902 3.794978 6.251100 5.496799 2.444635 18 C 6.470616 5.227798 7.208255 6.026036 4.339863 19 C 8.218028 7.082589 8.612332 7.602295 6.250409 20 C 7.349983 5.941867 7.642854 7.224678 4.376918 21 C 8.149176 6.869189 8.386834 7.800760 5.635037 22 H 2.154855 3.295063 3.153631 0.971506 8.304824 23 H 2.167189 2.485753 0.971420 2.821436 7.572945 24 H 7.721516 6.233299 8.593586 8.209340 0.970157 25 H 6.040736 4.726831 7.029513 6.779071 2.218157 26 H 7.613353 6.649030 8.335297 6.770450 6.279036 27 H 2.820278 2.085838 4.232022 3.370954 4.957397 28 H 2.972621 2.081291 4.202083 2.763792 5.026525 29 H 6.418621 4.826999 6.824529 6.795937 2.314859 30 H 4.069369 2.585996 4.790435 4.955244 3.191063 31 H 7.024641 5.590981 7.981045 7.086981 2.087078 32 H 5.191401 4.018941 6.439545 5.238808 3.316341 33 H 7.545779 6.075473 7.703486 7.634360 4.204152 34 H 8.933976 7.670765 9.020771 8.618787 6.393741 6 7 8 9 10 6 O 0.000000 7 O 3.595442 0.000000 8 O 5.843378 5.463808 0.000000 9 O 4.342003 3.029438 6.912896 0.000000 10 O 8.597594 6.028764 10.378786 4.571095 0.000000 11 N 4.819692 2.344971 7.600357 2.307173 4.060191 12 N 6.395778 4.159809 8.519779 2.285949 2.286626 13 C 3.295635 2.405781 3.321645 3.801700 7.615282 14 C 3.632067 1.412823 6.787106 2.785891 5.520083 15 C 2.471143 1.432573 4.610234 3.465013 7.219296 16 C 2.472494 2.398015 6.960730 2.872986 6.418169 17 C 1.409533 2.386119 5.637137 3.045165 7.247534 18 C 5.030998 2.966146 7.531672 1.221733 3.590751 19 C 7.457631 4.867198 9.471825 3.620211 1.218510 20 C 6.044571 3.279583 8.556900 3.549460 3.576082 21 C 7.221483 4.415798 9.427587 4.070505 2.395056 22 H 6.752107 5.594949 2.597780 6.139417 9.035448 23 H 6.906844 4.602288 3.408920 6.642149 8.735803 24 H 2.688493 4.110442 8.172529 4.658664 7.938137 25 H 0.973654 3.670934 6.218607 4.891897 8.876455 26 H 6.796967 4.841188 8.708280 2.476417 2.480858 27 H 3.034034 3.344533 2.981109 4.430900 8.534845 28 H 3.827097 2.595883 3.794598 3.121276 6.898365 29 H 4.154558 2.071093 7.375658 3.831138 5.925062 30 H 2.562147 2.077669 4.609839 4.513558 8.077610 31 H 3.052405 3.203707 7.700908 2.545232 6.024126 32 H 2.018030 2.897541 5.645302 2.500981 7.002247 33 H 6.144490 3.408235 8.731962 4.384828 4.508528 34 H 8.157164 5.266811 10.254899 5.152092 2.703491 11 12 13 14 15 11 N 0.000000 12 N 2.335561 0.000000 13 C 4.415095 5.561760 0.000000 14 C 1.466895 3.686560 3.584964 0.000000 15 C 3.497751 5.160162 1.511770 2.340399 0.000000 16 C 2.550339 4.382220 3.725148 1.544101 2.422955 17 C 3.518280 5.047346 2.542352 2.446692 1.545730 18 C 1.403554 1.378496 4.396543 2.468830 3.853306 19 C 2.844730 1.414539 6.580528 4.304852 6.073223 20 C 1.383297 2.677782 5.529401 2.466238 4.603285 21 C 2.407648 2.386991 6.496136 3.727563 5.751826 22 H 7.194847 7.397288 3.704091 6.869450 5.179802 23 H 6.479628 7.410898 3.873387 5.975271 4.668992 24 H 4.214368 6.056296 5.211603 3.212876 3.848884 25 H 4.930358 6.765312 3.751560 3.600910 2.671072 26 H 3.243249 1.014427 5.887251 4.486533 5.684357 27 H 5.292625 6.401092 1.095802 4.372596 2.137453 28 H 4.138260 4.844903 1.094100 3.658713 2.146323 29 H 2.051829 4.386786 4.346213 1.096078 2.988773 30 H 4.219789 6.105262 2.143989 2.879125 1.100332 31 H 2.615867 3.989529 4.426964 2.202956 3.319992 32 H 3.702074 4.726455 2.608597 3.006225 2.182619 33 H 2.082081 3.759618 5.795032 2.582676 4.715975 34 H 3.388633 3.377815 7.418591 4.589654 6.646449 16 17 18 19 20 16 C 0.000000 17 C 1.550231 0.000000 18 C 3.062932 3.675661 0.000000 19 C 5.242836 6.109540 2.518421 0.000000 20 C 3.704721 4.799234 2.422825 2.429831 0.000000 21 C 4.876798 5.924405 2.848873 1.454675 1.349329 22 H 7.247669 6.094569 6.742125 8.352118 8.100623 23 H 6.878108 6.154409 6.706325 7.911376 6.941725 24 H 1.954203 2.797307 4.841243 6.790268 5.093683 25 H 2.526074 1.919398 5.394489 7.696338 6.021010 26 H 4.997546 5.482102 2.029101 2.071816 3.692122 27 H 4.168079 2.727862 5.200850 7.507885 6.481351 28 H 3.873620 2.838583 3.805164 5.947543 5.286636 29 H 2.147118 3.209698 3.336706 4.716834 2.471540 30 H 2.924541 2.175483 4.802919 6.904082 5.165945 31 H 1.091660 2.210591 2.791616 4.922273 3.778750 32 H 2.174434 1.090194 3.432962 5.950400 5.072494 33 H 3.866043 5.025421 3.363855 3.432582 1.084611 34 H 5.786063 6.892039 3.930499 2.187163 2.125165 21 22 23 24 25 21 C 0.000000 22 H 8.645921 0.000000 23 H 7.629813 3.568487 0.000000 24 H 6.278312 8.861112 8.391172 0.000000 25 H 7.278667 7.333363 7.043546 2.286807 0.000000 26 H 3.306777 7.355699 7.810436 6.667639 7.281238 27 H 7.474029 3.782025 4.489992 5.381385 3.598769 28 H 6.081531 3.393565 4.144016 5.570441 4.420674 29 H 3.820679 7.664962 6.310285 3.232935 3.866018 30 H 6.402691 5.676086 4.698572 3.885730 2.412418 31 H 4.760212 7.736552 7.687904 2.211083 3.273387 32 H 6.029172 5.736475 6.379510 3.516875 2.803815 33 H 2.132022 8.549955 6.984527 4.990816 5.949901 34 H 1.081692 9.486080 8.204114 7.051471 8.138488 26 27 28 29 30 26 H 0.000000 27 H 6.644891 0.000000 28 H 5.038036 1.795472 0.000000 29 H 5.284213 5.120027 4.580917 0.000000 30 H 6.700449 2.514072 3.050014 3.168732 0.000000 31 H 4.500856 4.825519 4.351761 2.854443 3.956365 32 H 4.970732 2.703515 2.525504 3.952196 3.040937 33 H 4.773499 6.736947 5.746415 2.115637 5.055876 34 H 4.219832 8.423171 7.049911 4.484792 7.207484 31 32 33 34 31 H 0.000000 32 H 2.370685 0.000000 33 H 4.138451 5.505895 0.000000 34 H 5.706271 7.063885 2.488429 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.978582 -1.083912 0.092939 2 8 0 -2.651983 -0.294081 0.531397 3 8 0 -4.283561 -1.886107 1.451114 4 8 0 -3.375127 -2.175951 -0.954874 5 8 0 1.383398 3.481013 0.764115 6 8 0 -0.749672 3.512024 -0.851536 7 8 0 0.120744 0.464068 0.845387 8 8 0 -5.131172 -0.331593 -0.434257 9 8 0 1.651429 0.002045 -1.727750 10 8 0 4.912621 -2.946848 -0.477323 11 7 0 2.404688 0.108435 0.450399 12 7 0 3.293354 -1.439558 -1.055866 13 6 0 -1.902926 0.450263 -0.455516 14 6 0 1.384491 1.095261 0.820742 15 6 0 -0.876144 1.304748 0.252313 16 6 0 1.288849 2.336456 -0.092786 17 6 0 -0.129634 2.253826 -0.712702 18 6 0 2.388512 -0.420246 -0.849677 19 6 0 4.181018 -2.036333 -0.130213 20 6 0 3.220467 -0.436229 1.425773 21 6 0 4.087692 -1.443894 1.195074 22 1 0 -4.024420 -2.337293 -1.659298 23 1 0 -3.472448 -2.225081 1.864455 24 1 0 1.612522 4.240435 0.205559 25 1 0 -0.647912 3.954955 0.009544 26 1 0 3.305458 -1.821438 -1.995591 27 1 0 -2.582364 1.099836 -1.018722 28 1 0 -1.402256 -0.248558 -1.132298 29 1 0 1.663152 1.441466 1.822679 30 1 0 -1.372670 1.895825 1.036418 31 1 0 2.074390 2.353640 -0.850646 32 1 0 -0.069023 1.817156 -1.709782 33 1 0 3.119072 0.020855 2.404125 34 1 0 4.721576 -1.834935 1.979508 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3884181 0.1554965 0.1251600 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.6229600828 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73179811 A.U. after 12 cycles Convg = 0.7210D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001806452 RMS 0.000246927 Step number 26 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.03D+00 RLast= 2.66D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00092 0.00246 0.00348 0.00387 0.01196 Eigenvalues --- 0.01550 0.01977 0.02371 0.02457 0.02618 Eigenvalues --- 0.02660 0.02672 0.02775 0.02803 0.02847 Eigenvalues --- 0.03143 0.03616 0.03976 0.04380 0.04516 Eigenvalues --- 0.04776 0.04978 0.05306 0.05456 0.05478 Eigenvalues --- 0.05829 0.05972 0.06054 0.06211 0.06552 Eigenvalues --- 0.07383 0.07814 0.08759 0.11374 0.11577 Eigenvalues --- 0.13771 0.14178 0.14410 0.14700 0.15223 Eigenvalues --- 0.15737 0.15988 0.15999 0.16055 0.16177 Eigenvalues --- 0.16872 0.17283 0.18475 0.19246 0.19822 Eigenvalues --- 0.20764 0.21443 0.22024 0.22089 0.22378 Eigenvalues --- 0.23036 0.23258 0.24553 0.25042 0.25359 Eigenvalues --- 0.26024 0.27793 0.28498 0.30964 0.33661 Eigenvalues --- 0.33945 0.34010 0.34248 0.34292 0.35014 Eigenvalues --- 0.36817 0.37442 0.39002 0.41249 0.43243 Eigenvalues --- 0.44823 0.46083 0.48412 0.48648 0.50416 Eigenvalues --- 0.51090 0.51562 0.52306 0.52943 0.56851 Eigenvalues --- 0.60419 0.61058 0.61362 0.66488 0.76605 Eigenvalues --- 0.77352 0.91828 0.93954 0.96034 0.99079 Eigenvalues --- 1.019201000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.432 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.87638 -0.04392 0.16754 Cosine: 0.947 > 0.500 Length: 0.957 GDIIS step was calculated using 3 of the last 26 vectors. Iteration 1 RMS(Cart)= 0.01171755 RMS(Int)= 0.00040242 Iteration 2 RMS(Cart)= 0.00040728 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03296 0.00181 0.00079 0.00129 0.00208 3.03505 R2 3.03604 0.00051 0.00123 -0.00092 0.00031 3.03635 R3 3.07893 -0.00156 0.00155 -0.00304 -0.00148 3.07745 R4 2.78527 0.00034 -0.00037 0.00068 0.00031 2.78558 R5 2.73138 -0.00042 0.00086 -0.00154 -0.00068 2.73070 R6 1.83572 0.00032 -0.00042 0.00077 0.00035 1.83607 R7 1.83588 0.00011 -0.00042 0.00058 0.00015 1.83603 R8 2.70781 -0.00025 0.00070 -0.00245 -0.00175 2.70606 R9 1.83333 -0.00023 -0.00003 0.00014 0.00011 1.83344 R10 2.66363 -0.00005 -0.00034 0.00143 0.00109 2.66472 R11 1.83994 -0.00008 0.00031 -0.00038 -0.00008 1.83986 R12 2.66985 0.00009 0.00083 -0.00003 0.00080 2.67064 R13 2.70717 -0.00017 0.00032 -0.00111 -0.00078 2.70639 R14 2.30874 0.00015 0.00016 -0.00001 0.00015 2.30889 R15 2.30265 -0.00002 0.00019 -0.00028 -0.00009 2.30256 R16 2.77203 -0.00057 -0.00105 -0.00037 -0.00142 2.77061 R17 2.65233 -0.00072 0.00046 -0.00143 -0.00096 2.65137 R18 2.61405 -0.00007 -0.00029 0.00002 -0.00027 2.61379 R19 2.60498 0.00051 -0.00094 0.00156 0.00062 2.60560 R20 2.67309 -0.00008 0.00004 -0.00002 0.00001 2.67310 R21 1.91699 -0.00008 -0.00027 0.00021 -0.00006 1.91693 R22 2.85683 -0.00002 -0.00041 0.00037 -0.00005 2.85678 R23 2.07077 0.00001 -0.00000 0.00011 0.00010 2.07087 R24 2.06755 0.00007 -0.00008 0.00014 0.00006 2.06761 R25 2.91793 0.00009 -0.00031 -0.00031 -0.00063 2.91730 R26 2.07129 -0.00002 0.00002 -0.00009 -0.00007 2.07122 R27 2.92101 0.00007 -0.00045 0.00045 0.00001 2.92102 R28 2.07933 0.00011 0.00009 0.00047 0.00056 2.07989 R29 2.92951 0.00013 0.00041 0.00001 0.00041 2.92992 R30 2.06294 0.00007 -0.00051 0.00086 0.00034 2.06328 R31 2.06017 0.00021 0.00033 -0.00003 0.00031 2.06048 R32 2.74894 0.00052 -0.00112 0.00206 0.00094 2.74987 R33 2.54986 -0.00003 0.00023 -0.00031 -0.00008 2.54978 R34 2.04962 0.00000 -0.00028 0.00034 0.00005 2.04967 R35 2.04410 -0.00005 -0.00027 0.00022 -0.00005 2.04405 A1 1.74333 -0.00004 -0.00015 -0.00064 -0.00079 1.74254 A2 1.77153 -0.00012 0.00016 -0.00020 -0.00004 1.77149 A3 2.08621 -0.00003 0.00009 -0.00028 -0.00020 2.08601 A4 1.85387 0.00003 -0.00039 0.00070 0.00030 1.85417 A5 1.99193 -0.00011 0.00038 -0.00061 -0.00023 1.99170 A6 1.98419 0.00025 -0.00016 0.00101 0.00085 1.98504 A7 2.08892 -0.00015 -0.00132 0.00116 -0.00016 2.08876 A8 1.95567 0.00016 -0.00122 0.00168 0.00046 1.95613 A9 1.90719 0.00023 -0.00083 0.00184 0.00100 1.90819 A10 1.87187 -0.00009 -0.00033 -0.00409 -0.00442 1.86744 A11 1.84730 -0.00033 -0.00081 0.00153 0.00073 1.84803 A12 1.93163 0.00005 -0.00164 0.00233 0.00076 1.93239 A13 2.07058 -0.00072 0.00028 -0.00163 -0.00135 2.06923 A14 2.09095 0.00049 -0.00068 0.00229 0.00161 2.09256 A15 2.10785 0.00025 -0.00018 0.00102 0.00084 2.10869 A16 2.24719 -0.00011 0.00008 -0.00033 -0.00025 2.24695 A17 2.00949 -0.00003 0.00025 -0.00055 -0.00029 2.00919 A18 2.02627 0.00014 -0.00034 0.00087 0.00053 2.02680 A19 1.90008 -0.00019 -0.00002 -0.00095 -0.00097 1.89911 A20 1.91228 0.00004 0.00016 0.00025 0.00041 1.91268 A21 1.90772 0.00008 -0.00047 0.00096 0.00049 1.90822 A22 1.90362 0.00003 -0.00044 0.00021 -0.00023 1.90339 A23 1.91754 0.00006 0.00088 -0.00039 0.00049 1.91803 A24 1.92243 -0.00003 -0.00011 -0.00009 -0.00020 1.92222 A25 1.90281 -0.00009 -0.00114 0.00034 -0.00081 1.90200 A26 1.89024 0.00006 -0.00019 -0.00033 -0.00049 1.88975 A27 1.93112 0.00003 0.00079 -0.00059 0.00019 1.93131 A28 2.02025 -0.00011 0.00070 -0.00131 -0.00063 2.01962 A29 1.84051 0.00021 0.00102 0.00117 0.00220 1.84271 A30 1.87828 -0.00009 -0.00110 0.00074 -0.00036 1.87792 A31 1.91217 -0.00011 0.00025 -0.00040 -0.00016 1.91201 A32 1.85741 -0.00008 -0.00158 0.00048 -0.00106 1.85634 A33 1.91159 0.00011 0.00031 -0.00033 -0.00003 1.91156 A34 1.96357 0.00017 0.00052 0.00052 0.00102 1.96459 A35 1.90794 -0.00004 -0.00011 -0.00036 -0.00047 1.90747 A36 1.91027 -0.00005 0.00059 0.00010 0.00069 1.91096 A37 1.85895 0.00003 -0.00208 -0.00111 -0.00319 1.85576 A38 1.91994 0.00024 0.00244 0.00129 0.00373 1.92367 A39 1.93382 -0.00002 -0.00029 0.00079 0.00050 1.93433 A40 1.82390 -0.00019 -0.00067 0.00036 -0.00030 1.82361 A41 1.95930 0.00001 0.00062 -0.00091 -0.00030 1.95900 A42 1.96238 -0.00006 -0.00009 -0.00045 -0.00056 1.96183 A43 1.97918 0.00016 -0.00005 0.00158 0.00151 1.98069 A44 1.97612 -0.00018 0.00020 -0.00113 -0.00095 1.97517 A45 1.86702 -0.00001 0.00059 -0.00108 -0.00048 1.86654 A46 1.79772 0.00011 -0.00065 0.00110 0.00049 1.79821 A47 1.93040 -0.00013 -0.00035 -0.00055 -0.00090 1.92950 A48 1.91369 0.00005 0.00021 0.00012 0.00031 1.91400 A49 2.14418 -0.00026 -0.00021 -0.00001 -0.00022 2.14396 A50 2.14611 0.00021 0.00032 -0.00006 0.00026 2.14637 A51 1.99271 0.00005 -0.00008 0.00008 -0.00001 1.99271 A52 2.10089 0.00019 -0.00050 0.00091 0.00041 2.10129 A53 2.21726 -0.00011 0.00025 -0.00062 -0.00037 2.21690 A54 1.96503 -0.00008 0.00025 -0.00029 -0.00004 1.96499 A55 2.15618 -0.00004 0.00003 -0.00039 -0.00035 2.15582 A56 1.99870 0.00008 0.00032 -0.00002 0.00029 1.99899 A57 2.12825 -0.00005 -0.00036 0.00043 0.00007 2.12832 A58 2.09571 -0.00006 -0.00012 0.00012 -0.00000 2.09571 A59 2.06674 -0.00006 0.00050 -0.00104 -0.00053 2.06621 A60 2.12071 0.00012 -0.00038 0.00090 0.00052 2.12124 D1 3.00357 0.00036 -0.00614 0.00409 -0.00205 3.00151 D2 1.10198 0.00037 -0.00573 0.00359 -0.00215 1.09984 D3 -1.09545 0.00016 -0.00572 0.00261 -0.00311 -1.09856 D4 -0.69871 -0.00003 0.00106 0.00511 0.00618 -0.69253 D5 1.13664 -0.00017 0.00108 0.00486 0.00593 1.14257 D6 -2.94628 0.00010 0.00084 0.00628 0.00711 -2.93916 D7 -2.54732 -0.00028 0.00172 0.00121 0.00293 -2.54439 D8 1.92101 -0.00020 0.00193 0.00178 0.00371 1.92472 D9 -0.28395 -0.00025 0.00184 0.00134 0.00318 -0.28076 D10 2.95174 0.00017 -0.00447 0.00244 -0.00203 2.94971 D11 0.87130 0.00021 -0.00403 0.00261 -0.00142 0.86988 D12 -1.23678 0.00018 -0.00369 0.00197 -0.00173 -1.23851 D13 2.82784 0.00034 0.01711 0.06423 0.08132 2.90916 D14 -1.48841 0.00025 0.01639 0.06468 0.08108 -1.40733 D15 0.69226 0.00033 0.01783 0.06559 0.08342 0.77568 D16 1.18682 0.00005 0.00481 -0.03821 -0.03338 1.15343 D17 -0.85346 -0.00008 0.00554 -0.03994 -0.03441 -0.88786 D18 -2.96347 -0.00003 0.00475 -0.03866 -0.03390 -2.99737 D19 -2.41165 0.00014 -0.00808 0.00885 0.00076 -2.41089 D20 -0.19973 -0.00003 -0.00810 0.00722 -0.00090 -0.20063 D21 1.85503 -0.00008 -0.00909 0.00757 -0.00153 1.85350 D22 2.55386 0.00016 0.00987 -0.00824 0.00164 2.55550 D23 0.42662 0.00007 0.01004 -0.00891 0.00114 0.42776 D24 -1.63670 0.00011 0.01007 -0.00913 0.00094 -1.63576 D25 1.17665 -0.00000 0.00202 -0.00489 -0.00287 1.17378 D26 -0.95880 0.00008 0.00267 -0.00379 -0.00113 -0.95993 D27 -3.03252 0.00011 0.00292 -0.00477 -0.00185 -3.03438 D28 -1.78864 -0.00016 0.00556 -0.01563 -0.01006 -1.79869 D29 2.35910 -0.00008 0.00621 -0.01452 -0.00832 2.35078 D30 0.28537 -0.00005 0.00646 -0.01551 -0.00904 0.27633 D31 0.13462 -0.00010 0.00190 -0.00715 -0.00524 0.12938 D32 -3.02700 -0.00011 0.00352 -0.00664 -0.00311 -3.03011 D33 3.09814 0.00009 -0.00173 0.00382 0.00210 3.10024 D34 -0.06348 0.00007 -0.00011 0.00433 0.00422 -0.05926 D35 3.02013 0.00004 -0.00314 0.00777 0.00463 3.02476 D36 -0.13329 0.00007 -0.00406 0.00931 0.00525 -0.12804 D37 0.05867 -0.00002 0.00043 -0.00293 -0.00250 0.05616 D38 -3.09474 0.00001 -0.00049 -0.00139 -0.00189 -3.09663 D39 -3.11925 -0.00009 0.00163 -0.00300 -0.00137 -3.12061 D40 0.04240 -0.00007 0.00002 -0.00351 -0.00349 0.03891 D41 -0.00201 -0.00010 0.00149 -0.00339 -0.00190 -0.00391 D42 -3.12355 -0.00008 -0.00013 -0.00390 -0.00403 -3.12757 D43 3.12763 0.00008 -0.00013 0.00178 0.00165 3.12928 D44 -0.01058 0.00001 -0.00019 0.00086 0.00068 -0.00991 D45 0.01059 0.00009 0.00001 0.00220 0.00220 0.01279 D46 -3.12762 0.00002 -0.00005 0.00128 0.00123 -3.12640 D47 1.18866 0.00006 0.00270 0.00130 0.00399 1.19265 D48 -3.03225 -0.00001 0.00122 0.00196 0.00319 -3.02905 D49 -0.90619 0.00001 0.00225 0.00217 0.00442 -0.90177 D50 -3.00869 0.00003 0.00263 0.00116 0.00378 -3.00491 D51 -0.94641 -0.00004 0.00115 0.00181 0.00298 -0.94343 D52 1.17965 -0.00002 0.00217 0.00203 0.00421 1.18386 D53 -0.89991 0.00004 0.00276 0.00094 0.00369 -0.89622 D54 1.16237 -0.00003 0.00128 0.00160 0.00289 1.16526 D55 -2.99476 -0.00001 0.00230 0.00181 0.00412 -2.99064 D56 1.92556 0.00015 0.00441 -0.00164 0.00277 1.92833 D57 -0.10664 -0.00004 0.00286 -0.00278 0.00008 -0.10656 D58 -2.23819 0.00015 0.00306 -0.00195 0.00111 -2.23708 D59 -2.21552 -0.00001 0.00325 -0.00238 0.00088 -2.21464 D60 2.03546 -0.00020 0.00171 -0.00352 -0.00181 2.03365 D61 -0.09609 -0.00001 0.00190 -0.00268 -0.00078 -0.09687 D62 -0.16269 0.00013 0.00419 -0.00117 0.00302 -0.15967 D63 -2.19489 -0.00007 0.00265 -0.00231 0.00033 -2.19457 D64 1.95673 0.00013 0.00284 -0.00147 0.00136 1.95810 D65 -2.60910 -0.00006 -0.00763 0.00664 -0.00100 -2.61010 D66 -0.46684 -0.00012 -0.00784 0.00685 -0.00099 -0.46783 D67 1.57682 -0.00006 -0.00811 0.00734 -0.00077 1.57605 D68 1.57982 0.00003 -0.00722 0.00652 -0.00070 1.57912 D69 -2.56111 -0.00003 -0.00743 0.00674 -0.00069 -2.56180 D70 -0.51744 0.00003 -0.00770 0.00722 -0.00047 -0.51792 D71 -0.54491 0.00000 -0.00784 0.00657 -0.00127 -0.54618 D72 1.59735 -0.00006 -0.00805 0.00679 -0.00126 1.59608 D73 -2.64217 0.00000 -0.00832 0.00727 -0.00104 -2.64322 D74 0.49479 0.00020 0.00431 0.00020 0.00450 0.49929 D75 -1.64951 0.00004 0.00468 -0.00183 0.00286 -1.64666 D76 2.57821 0.00011 0.00534 -0.00183 0.00350 2.58171 D77 2.48426 0.00025 0.00265 -0.00032 0.00233 2.48659 D78 0.33995 0.00009 0.00303 -0.00235 0.00069 0.34064 D79 -1.71551 0.00016 0.00368 -0.00235 0.00133 -1.71418 D80 -1.66939 0.00010 0.00292 -0.00146 0.00147 -1.66793 D81 2.46948 -0.00007 0.00330 -0.00349 -0.00018 2.46930 D82 0.41402 0.00001 0.00395 -0.00349 0.00046 0.41448 D83 -3.13908 -0.00002 0.00041 0.00002 0.00043 -3.13865 D84 -0.00392 -0.00008 0.00092 -0.00207 -0.00115 -0.00507 D85 -0.00114 0.00005 0.00047 0.00102 0.00149 0.00034 D86 3.13402 -0.00000 0.00098 -0.00107 -0.00009 3.13393 D87 -0.02336 -0.00004 -0.00063 0.00005 -0.00057 -0.02393 D88 3.12487 0.00002 -0.00116 0.00222 0.00106 3.12593 D89 3.13091 -0.00007 0.00036 -0.00159 -0.00123 3.12967 D90 -0.00405 -0.00001 -0.00017 0.00057 0.00040 -0.00365 Item Value Threshold Converged? Maximum Force 0.001806 0.002500 YES RMS Force 0.000247 0.001667 YES Maximum Displacement 0.079242 0.010000 NO RMS Displacement 0.011763 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.606077 0.000000 3 O 1.606768 2.458300 0.000000 4 O 1.628515 2.504866 2.587856 0.000000 5 O 7.074241 5.529835 7.833334 7.591195 0.000000 6 O 5.695943 4.474111 6.850284 6.266022 2.681090 7 O 4.448056 2.892374 5.029988 4.738467 3.269535 8 O 1.474064 2.661831 2.586511 2.599488 7.642958 9 O 6.009776 4.860983 6.985990 5.529040 4.285143 10 O 9.114466 8.087669 9.471027 8.352083 7.429278 11 N 6.506845 5.074543 7.053463 6.377018 3.532994 12 N 7.374976 6.260696 7.998620 6.716552 5.577631 13 C 2.639262 1.445023 3.841694 3.050729 4.635689 14 C 5.837183 4.279812 6.436740 6.046312 2.382594 15 C 3.918605 2.404632 4.818623 4.451507 3.179724 16 C 6.284966 4.779352 7.160348 6.550003 1.431983 17 C 5.158497 3.794433 6.250641 5.498124 2.447251 18 C 6.471648 5.226307 7.209216 6.029657 4.335120 19 C 8.228662 7.089671 8.625044 7.615300 6.242738 20 C 7.361214 5.950462 7.654941 7.237490 4.368718 21 C 8.163552 6.880020 8.403411 7.817042 5.625841 22 H 2.154897 3.295170 3.155607 0.971587 8.305508 23 H 2.167783 2.483584 0.971606 2.824531 7.567254 24 H 7.675754 6.190315 8.550253 8.173627 0.970215 25 H 6.014882 4.702945 7.002356 6.758409 2.243380 26 H 7.613373 6.646549 8.336371 6.772858 6.274380 27 H 2.820372 2.085857 4.232351 3.367896 4.959908 28 H 2.974190 2.081355 4.201728 2.764136 5.029345 29 H 6.419608 4.826614 6.824110 6.798580 2.309322 30 H 4.066595 2.582470 4.786403 4.952647 3.192585 31 H 7.027154 5.591793 7.982329 7.091546 2.086762 32 H 5.192911 4.018974 6.440029 5.240925 3.319179 33 H 7.558727 6.086052 7.717257 7.648246 4.195687 34 H 8.952044 7.684824 9.042044 8.638323 6.384063 6 7 8 9 10 6 O 0.000000 7 O 3.595927 0.000000 8 O 5.842958 5.465426 0.000000 9 O 4.334742 3.020444 6.906810 0.000000 10 O 8.592409 6.030541 10.389742 4.571903 0.000000 11 N 4.818010 2.344019 7.602959 2.306647 4.059911 12 N 6.390196 4.157740 8.523234 2.286472 2.286855 13 C 3.297801 2.405294 3.323512 3.790977 7.616620 14 C 3.632508 1.413244 6.789112 2.782801 5.519513 15 C 2.472846 1.432162 4.610081 3.455322 7.219480 16 C 2.472382 2.397651 6.961759 2.871129 6.413728 17 C 1.410111 2.384855 5.637577 3.037496 7.243098 18 C 5.025823 2.961858 7.532163 1.221811 3.591145 19 C 7.453055 4.868802 9.481090 3.620589 1.218460 20 C 6.043441 3.284322 8.566606 3.549360 3.576266 21 C 7.218838 4.420587 9.440203 4.070681 2.395250 22 H 6.750617 5.596040 2.598675 6.134548 9.048939 23 H 6.903956 4.601112 3.408923 6.635669 8.752594 24 H 2.626180 4.093661 8.116897 4.663949 7.968403 25 H 0.973613 3.664959 6.189106 4.892361 8.881697 26 H 6.789757 4.836613 8.707842 2.476767 2.481740 27 H 3.035322 3.343775 2.983044 4.418079 8.533193 28 H 3.831002 2.594368 3.798576 3.111682 6.898399 29 H 4.154836 2.071563 7.375593 3.829381 5.926736 30 H 2.565344 2.077515 4.606801 4.504694 8.078582 31 H 3.051359 3.203067 7.702866 2.547061 6.016512 32 H 2.018299 2.895400 5.647384 2.492111 6.995480 33 H 6.145393 3.415316 8.743297 4.384564 4.508750 34 H 8.155393 5.273566 10.271029 5.152245 2.703082 11 12 13 14 15 11 N 0.000000 12 N 2.335403 0.000000 13 C 4.414262 5.558583 0.000000 14 C 1.466146 3.685328 3.585837 0.000000 15 C 3.496693 5.156988 1.511744 2.341023 0.000000 16 C 2.548920 4.378937 3.726416 1.543770 2.423598 17 C 3.516028 5.042085 2.543200 2.446321 1.545737 18 C 1.403044 1.378825 4.391978 2.466757 3.848641 19 C 2.844464 1.414546 6.581591 4.304305 6.073312 20 C 1.383157 2.678210 5.533758 2.466610 4.606456 21 C 2.407256 2.387381 6.500895 3.727601 5.754890 22 H 7.198705 7.402391 3.702029 6.872318 5.178409 23 H 6.481171 7.416958 3.870848 5.974359 4.665140 24 H 4.235381 6.079169 5.170435 3.217416 3.810554 25 H 4.936891 6.769440 3.734373 3.606314 2.658273 26 H 3.242900 1.014393 5.880378 4.484661 5.678529 27 H 5.290420 6.395218 1.095858 4.372665 2.137304 28 H 4.137239 4.841190 1.094134 3.659795 2.146681 29 H 2.052819 4.387676 4.346254 1.096042 2.988769 30 H 4.218859 6.102687 2.143844 2.879446 1.100630 31 H 2.614125 3.985099 4.428140 2.202589 3.320410 32 H 3.698924 4.719175 2.609100 3.005507 2.182094 33 H 2.082171 3.760065 5.801723 2.583966 4.721479 34 H 3.388487 3.377945 7.425612 4.590395 6.651421 16 17 18 19 20 16 C 0.000000 17 C 1.550446 0.000000 18 C 3.060165 3.670319 0.000000 19 C 5.238691 6.105401 2.518575 0.000000 20 C 3.701484 4.797913 2.422838 2.430228 0.000000 21 C 4.872434 5.921961 2.848958 1.455171 1.349285 22 H 7.249504 6.094203 6.744165 8.363579 8.112010 23 H 6.876021 6.151533 6.707149 7.925149 6.953073 24 H 1.950421 2.758107 4.857213 6.819051 5.120607 25 H 2.540176 1.920375 5.397940 7.701793 6.028205 26 H 4.994400 5.475414 2.029185 2.072123 3.692495 27 H 4.168145 2.727475 5.194143 7.506220 6.483946 28 H 3.876555 2.841414 3.800913 5.947437 5.289814 29 H 2.146532 3.209050 3.336382 4.718541 2.473577 30 H 2.925137 2.176218 4.798698 6.904866 5.169442 31 H 1.091841 2.210527 2.789281 4.915190 3.772650 32 H 2.174975 1.090357 3.426360 5.944096 5.069798 33 H 3.863507 5.025856 3.363830 3.433058 1.084638 34 H 5.781761 6.890442 3.930559 2.187249 2.125408 21 22 23 24 25 21 C 0.000000 22 H 8.660752 0.000000 23 H 7.646753 3.573743 0.000000 24 H 6.308315 8.820910 8.351452 0.000000 25 H 7.285317 7.310486 7.015659 2.245083 0.000000 26 H 3.307364 7.356384 7.812871 6.688531 7.283876 27 H 7.476485 3.777485 4.488181 5.330197 3.578506 28 H 6.084829 3.393069 4.142120 5.540579 4.410449 29 H 3.822668 7.666540 6.307060 3.244409 3.871746 30 H 6.406391 5.672679 4.690889 3.838963 2.393827 31 H 4.752085 7.739382 7.687204 2.230776 3.292232 32 H 6.024879 5.736780 6.378135 3.486898 2.806330 33 H 2.132046 8.562611 6.996833 5.017560 5.958143 34 H 1.081663 9.504324 8.225898 7.084308 8.146070 26 27 28 29 30 26 H 0.000000 27 H 6.635045 0.000000 28 H 5.030594 1.795419 0.000000 29 H 5.284555 5.119791 4.581046 0.000000 30 H 6.695322 2.515323 3.050076 3.168142 0.000000 31 H 4.497676 4.824973 4.354938 2.854333 3.956990 32 H 4.961805 2.702130 2.528559 3.951441 3.041413 33 H 4.773873 6.742407 5.751456 2.118335 5.061877 34 H 4.220171 8.427991 7.054877 4.487577 7.213433 31 32 33 34 31 H 0.000000 32 H 2.370879 0.000000 33 H 4.132856 5.505030 0.000000 34 H 5.697475 7.060194 2.488930 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.982466 -1.082033 0.093765 2 8 0 -2.653353 -0.293615 0.531187 3 8 0 -4.288399 -1.880434 1.454157 4 8 0 -3.381402 -2.176789 -0.951363 5 8 0 1.386168 3.475523 0.765579 6 8 0 -0.746422 3.507522 -0.859007 7 8 0 0.121050 0.461698 0.844268 8 8 0 -5.133831 -0.327852 -0.433904 9 8 0 1.644032 -0.003977 -1.722199 10 8 0 4.922514 -2.938321 -0.479830 11 7 0 2.404737 0.107053 0.452570 12 7 0 3.293763 -1.439520 -1.054696 13 6 0 -1.901470 0.444820 -0.457487 14 6 0 1.384958 1.093594 0.821853 15 6 0 -0.875570 1.300898 0.249642 16 6 0 1.290119 2.333487 -0.092969 17 6 0 -0.127399 2.248719 -0.715335 18 6 0 2.386422 -0.422368 -0.846626 19 6 0 4.188254 -2.030364 -0.131804 20 6 0 3.227946 -0.430657 1.425358 21 6 0 4.099095 -1.434431 1.192747 22 1 0 -4.029276 -2.336800 -1.657505 23 1 0 -3.477346 -2.215435 1.871273 24 1 0 1.542141 4.245756 0.196605 25 1 0 -0.674272 3.940679 0.009953 26 1 0 3.301549 -1.824291 -1.993251 27 1 0 -2.578496 1.093170 -1.025099 28 1 0 -1.400301 -0.257502 -1.130317 29 1 0 1.661122 1.441463 1.823865 30 1 0 -1.373377 1.892484 1.032968 31 1 0 2.076710 2.349663 -0.850023 32 1 0 -0.065118 1.809667 -1.711444 33 1 0 3.128693 0.027988 2.403230 34 1 0 4.738452 -1.821299 1.974765 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3896333 0.1551940 0.1250829 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.7808095378 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73187002 A.U. after 11 cycles Convg = 0.7568D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.001250369 RMS 0.000169573 Step number 27 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.33D+00 RLast= 1.57D-01 DXMaxT set to 5.00D-01 Eigenvalues --- 0.00079 0.00237 0.00309 0.00390 0.01186 Eigenvalues --- 0.01325 0.01767 0.02238 0.02457 0.02620 Eigenvalues --- 0.02660 0.02672 0.02774 0.02794 0.02846 Eigenvalues --- 0.03211 0.03588 0.03914 0.04152 0.04401 Eigenvalues --- 0.04674 0.04997 0.05306 0.05464 0.05467 Eigenvalues --- 0.05832 0.06011 0.06064 0.06235 0.06569 Eigenvalues --- 0.07415 0.07828 0.08851 0.11548 0.12204 Eigenvalues --- 0.13803 0.14214 0.14352 0.14718 0.15215 Eigenvalues --- 0.15729 0.15971 0.15997 0.16056 0.16323 Eigenvalues --- 0.16875 0.17364 0.18490 0.19592 0.19781 Eigenvalues --- 0.20729 0.21434 0.21981 0.22081 0.22403 Eigenvalues --- 0.23034 0.23252 0.24568 0.25008 0.25311 Eigenvalues --- 0.25967 0.27841 0.28545 0.31100 0.33671 Eigenvalues --- 0.33947 0.34085 0.34247 0.34302 0.35114 Eigenvalues --- 0.37199 0.37455 0.38957 0.41307 0.43352 Eigenvalues --- 0.44846 0.46391 0.48423 0.48709 0.50082 Eigenvalues --- 0.51173 0.51685 0.52390 0.53635 0.56829 Eigenvalues --- 0.60254 0.61039 0.61275 0.66067 0.76563 Eigenvalues --- 0.77328 0.87610 0.93981 0.96005 0.98627 Eigenvalues --- 1.019611000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.488 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.41021 -1.13738 0.03311 -0.32635 0.02040 Cosine: 0.925 > 0.500 Length: 1.261 GDIIS step was calculated using 5 of the last 27 vectors. Iteration 1 RMS(Cart)= 0.02361886 RMS(Int)= 0.00063202 Iteration 2 RMS(Cart)= 0.00071909 RMS(Int)= 0.00002145 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00002145 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03505 0.00125 0.00208 0.00217 0.00425 3.03930 R2 3.03635 0.00035 -0.00114 0.00137 0.00023 3.03658 R3 3.07745 -0.00123 -0.00436 -0.00049 -0.00485 3.07260 R4 2.78558 0.00012 0.00099 -0.00033 0.00065 2.78623 R5 2.73070 -0.00029 -0.00219 0.00010 -0.00209 2.72860 R6 1.83607 0.00013 0.00111 -0.00041 0.00070 1.83677 R7 1.83603 0.00002 0.00077 -0.00047 0.00030 1.83633 R8 2.70606 -0.00029 -0.00336 -0.00037 -0.00372 2.70233 R9 1.83344 0.00022 -0.00007 0.00079 0.00072 1.83417 R10 2.66472 0.00026 0.00189 0.00059 0.00248 2.66721 R11 1.83986 -0.00022 -0.00046 -0.00038 -0.00084 1.83902 R12 2.67064 0.00006 -0.00001 0.00057 0.00055 2.67120 R13 2.70639 -0.00014 -0.00140 -0.00016 -0.00157 2.70482 R14 2.30889 0.00002 0.00004 0.00028 0.00032 2.30921 R15 2.30256 0.00001 -0.00038 0.00021 -0.00017 2.30239 R16 2.77061 -0.00019 -0.00040 -0.00081 -0.00121 2.76941 R17 2.65137 -0.00035 -0.00220 -0.00031 -0.00251 2.64886 R18 2.61379 -0.00002 -0.00006 -0.00040 -0.00044 2.61334 R19 2.60560 0.00029 0.00223 -0.00046 0.00177 2.60737 R20 2.67310 -0.00014 -0.00006 -0.00043 -0.00051 2.67260 R21 1.91693 -0.00005 0.00022 -0.00036 -0.00014 1.91679 R22 2.85678 0.00006 0.00058 0.00025 0.00082 2.85761 R23 2.07087 0.00001 0.00012 0.00010 0.00022 2.07109 R24 2.06761 0.00003 0.00025 -0.00007 0.00017 2.06779 R25 2.91730 0.00022 -0.00010 0.00041 0.00032 2.91763 R26 2.07122 -0.00001 -0.00015 0.00002 -0.00014 2.07108 R27 2.92102 -0.00006 0.00083 -0.00097 -0.00015 2.92087 R28 2.07989 0.00004 0.00065 0.00008 0.00073 2.08062 R29 2.92992 -0.00010 -0.00024 -0.00016 -0.00039 2.92953 R30 2.06328 0.00019 0.00121 0.00030 0.00151 2.06479 R31 2.06048 0.00001 -0.00007 0.00015 0.00008 2.06055 R32 2.74987 0.00023 0.00296 -0.00073 0.00222 2.75210 R33 2.54978 -0.00002 -0.00043 0.00019 -0.00023 2.54954 R34 2.04967 -0.00002 0.00043 -0.00034 0.00008 2.04975 R35 2.04405 -0.00004 0.00023 -0.00036 -0.00013 2.04391 A1 1.74254 -0.00000 -0.00092 0.00001 -0.00091 1.74163 A2 1.77149 -0.00009 -0.00020 -0.00034 -0.00054 1.77095 A3 2.08601 -0.00005 -0.00050 -0.00060 -0.00110 2.08491 A4 1.85417 0.00003 0.00094 -0.00013 0.00080 1.85498 A5 1.99170 -0.00005 -0.00102 0.00035 -0.00067 1.99103 A6 1.98504 0.00015 0.00165 0.00061 0.00227 1.98730 A7 2.08876 -0.00018 0.00146 -0.00219 -0.00073 2.08803 A8 1.95613 0.00007 0.00252 -0.00087 0.00164 1.95777 A9 1.90819 0.00019 0.00265 0.00106 0.00371 1.91190 A10 1.86744 0.00004 -0.00505 0.00072 -0.00433 1.86312 A11 1.84803 0.00000 0.00156 0.00108 0.00264 1.85067 A12 1.93239 -0.00003 0.00371 -0.00149 0.00211 1.93450 A13 2.06923 -0.00013 -0.00219 0.00118 -0.00115 2.06809 A14 2.09256 0.00011 0.00327 -0.00028 0.00287 2.09543 A15 2.10869 0.00004 0.00145 -0.00003 0.00134 2.11004 A16 2.24695 -0.00004 -0.00056 -0.00009 -0.00065 2.24629 A17 2.00919 -0.00002 -0.00076 0.00006 -0.00070 2.00849 A18 2.02680 0.00006 0.00131 0.00007 0.00138 2.02818 A19 1.89911 -0.00002 -0.00154 0.00038 -0.00116 1.89795 A20 1.91268 -0.00002 0.00025 -0.00035 -0.00010 1.91258 A21 1.90822 0.00005 0.00145 0.00037 0.00182 1.91004 A22 1.90339 0.00005 0.00028 0.00056 0.00085 1.90424 A23 1.91803 -0.00005 -0.00033 -0.00064 -0.00097 1.91706 A24 1.92222 -0.00001 -0.00013 -0.00033 -0.00046 1.92177 A25 1.90200 -0.00006 0.00053 -0.00089 -0.00035 1.90165 A26 1.88975 0.00002 -0.00051 0.00052 -0.00003 1.88971 A27 1.93131 -0.00002 -0.00117 -0.00026 -0.00141 1.92990 A28 2.01962 0.00013 -0.00169 0.00150 -0.00017 2.01945 A29 1.84271 -0.00002 0.00196 -0.00044 0.00151 1.84422 A30 1.87792 -0.00005 0.00087 -0.00049 0.00038 1.87830 A31 1.91201 -0.00012 -0.00048 0.00040 -0.00007 1.91194 A32 1.85634 0.00002 0.00056 -0.00027 0.00023 1.85658 A33 1.91156 0.00010 -0.00064 -0.00007 -0.00069 1.91086 A34 1.96459 0.00009 0.00095 0.00048 0.00146 1.96605 A35 1.90747 -0.00002 -0.00051 -0.00096 -0.00149 1.90598 A36 1.91096 -0.00006 0.00011 0.00045 0.00056 1.91152 A37 1.85576 0.00021 -0.00072 0.00133 0.00062 1.85638 A38 1.92367 -0.00002 0.00069 0.00196 0.00264 1.92631 A39 1.93433 -0.00009 0.00161 -0.00108 0.00052 1.93484 A40 1.82361 -0.00014 0.00044 -0.00107 -0.00065 1.82296 A41 1.95900 0.00003 -0.00131 0.00029 -0.00101 1.95799 A42 1.96183 0.00002 -0.00079 -0.00122 -0.00200 1.95983 A43 1.98069 -0.00009 0.00331 -0.00182 0.00152 1.98221 A44 1.97517 0.00005 -0.00208 0.00128 -0.00080 1.97437 A45 1.86654 -0.00001 -0.00166 -0.00089 -0.00256 1.86398 A46 1.79821 0.00010 0.00184 0.00019 0.00199 1.80019 A47 1.92950 -0.00000 -0.00134 0.00116 -0.00017 1.92933 A48 1.91400 -0.00006 -0.00007 0.00021 0.00016 1.91416 A49 2.14396 -0.00002 -0.00005 0.00032 0.00026 2.14422 A50 2.14637 -0.00004 -0.00015 -0.00050 -0.00067 2.14570 A51 1.99271 0.00005 0.00021 0.00015 0.00038 1.99308 A52 2.10129 0.00011 0.00135 -0.00017 0.00118 2.10248 A53 2.21690 -0.00007 -0.00096 -0.00011 -0.00107 2.21583 A54 1.96499 -0.00004 -0.00038 0.00028 -0.00012 1.96488 A55 2.15582 0.00003 -0.00052 0.00004 -0.00046 2.15536 A56 1.99899 0.00001 0.00011 0.00042 0.00051 1.99950 A57 2.12832 -0.00005 0.00044 -0.00046 -0.00003 2.12828 A58 2.09571 -0.00004 0.00012 -0.00020 -0.00008 2.09563 A59 2.06621 -0.00003 -0.00149 0.00033 -0.00116 2.06505 A60 2.12124 0.00006 0.00135 -0.00013 0.00122 2.12246 D1 3.00151 0.00034 0.00795 0.00638 0.01432 3.01583 D2 1.09984 0.00033 0.00726 0.00660 0.01386 1.11370 D3 -1.09856 0.00024 0.00557 0.00647 0.01204 -1.08652 D4 -0.69253 -0.00005 0.00647 -0.00060 0.00587 -0.68666 D5 1.14257 -0.00013 0.00618 -0.00100 0.00518 1.14776 D6 -2.93916 0.00005 0.00834 -0.00007 0.00827 -2.93089 D7 -2.54439 -0.00025 0.00104 -0.00629 -0.00525 -2.54964 D8 1.92472 -0.00023 0.00183 -0.00614 -0.00431 1.92041 D9 -0.28076 -0.00029 0.00130 -0.00691 -0.00561 -0.28638 D10 2.94971 0.00021 0.00505 0.01058 0.01563 2.96534 D11 0.86988 0.00018 0.00549 0.00987 0.01536 0.88524 D12 -1.23851 0.00017 0.00459 0.01026 0.01484 -1.22367 D13 2.90916 0.00014 0.08076 0.01501 0.09579 3.00495 D14 -1.40733 0.00008 0.08125 0.01538 0.09661 -1.31072 D15 0.77568 0.00003 0.08189 0.01444 0.09632 0.87200 D16 1.15343 -0.00012 -0.05414 -0.01364 -0.06779 1.08564 D17 -0.88786 -0.00023 -0.05738 -0.01351 -0.07087 -0.95873 D18 -2.99737 -0.00019 -0.05489 -0.01395 -0.06885 -3.06622 D19 -2.41089 -0.00011 0.01357 -0.00552 0.00807 -2.40282 D20 -0.20063 0.00002 0.01146 -0.00389 0.00761 -0.19303 D21 1.85350 -0.00004 0.01155 -0.00432 0.00725 1.86075 D22 2.55550 0.00006 -0.01242 0.00535 -0.00708 2.54842 D23 0.42776 0.00001 -0.01362 0.00471 -0.00894 0.41882 D24 -1.63576 0.00002 -0.01374 0.00437 -0.00937 -1.64513 D25 1.17378 0.00006 -0.00584 0.00254 -0.00332 1.17047 D26 -0.95993 -0.00000 -0.00439 0.00149 -0.00288 -0.96280 D27 -3.03438 -0.00000 -0.00587 0.00155 -0.00432 -3.03870 D28 -1.79869 -0.00005 -0.02191 -0.00316 -0.02509 -1.82378 D29 2.35078 -0.00011 -0.02045 -0.00421 -0.02465 2.32613 D30 0.27633 -0.00011 -0.02194 -0.00416 -0.02610 0.25023 D31 0.12938 -0.00001 -0.01012 -0.00066 -0.01075 0.11863 D32 -3.03011 -0.00009 -0.00975 -0.00286 -0.01258 -3.04269 D33 3.10024 0.00010 0.00629 0.00507 0.01136 3.11160 D34 -0.05926 0.00002 0.00666 0.00287 0.00954 -0.04972 D35 3.02476 0.00008 0.01145 0.00386 0.01535 3.04011 D36 -0.12804 0.00010 0.01393 0.00387 0.01785 -0.11019 D37 0.05616 -0.00001 -0.00461 -0.00210 -0.00671 0.04945 D38 -3.09663 0.00000 -0.00212 -0.00208 -0.00422 -3.10085 D39 -3.12061 -0.00011 -0.00499 -0.00502 -0.00999 -3.13060 D40 0.03891 -0.00002 -0.00536 -0.00283 -0.00818 0.03073 D41 -0.00391 -0.00010 -0.00552 -0.00325 -0.00876 -0.01267 D42 -3.12757 -0.00001 -0.00589 -0.00106 -0.00694 -3.13452 D43 3.12928 0.00003 0.00262 0.00055 0.00317 3.13245 D44 -0.00991 0.00001 0.00136 0.00162 0.00298 -0.00693 D45 0.01279 0.00002 0.00318 -0.00123 0.00195 0.01474 D46 -3.12640 0.00001 0.00192 -0.00016 0.00176 -3.12464 D47 1.19265 0.00002 0.00122 -0.00072 0.00052 1.19318 D48 -3.02905 0.00002 0.00220 -0.00049 0.00169 -3.02737 D49 -0.90177 -0.00001 0.00261 -0.00028 0.00233 -0.89945 D50 -3.00491 0.00001 0.00078 -0.00058 0.00021 -3.00469 D51 -0.94343 0.00001 0.00175 -0.00036 0.00138 -0.94205 D52 1.18386 -0.00003 0.00217 -0.00015 0.00202 1.18587 D53 -0.89622 -0.00000 0.00059 -0.00103 -0.00042 -0.89664 D54 1.16526 -0.00000 0.00157 -0.00080 0.00075 1.16601 D55 -2.99064 -0.00004 0.00198 -0.00059 0.00138 -2.98926 D56 1.92833 -0.00003 -0.00433 0.00390 -0.00043 1.92791 D57 -0.10656 -0.00004 -0.00500 0.00160 -0.00339 -0.10995 D58 -2.23708 0.00001 -0.00359 0.00361 0.00002 -2.23706 D59 -2.21464 -0.00001 -0.00522 0.00419 -0.00103 -2.21567 D60 2.03365 -0.00001 -0.00589 0.00189 -0.00399 2.02966 D61 -0.09687 0.00004 -0.00448 0.00390 -0.00058 -0.09745 D62 -0.15967 0.00001 -0.00315 0.00419 0.00105 -0.15862 D63 -2.19457 0.00000 -0.00382 0.00189 -0.00191 -2.19648 D64 1.95810 0.00005 -0.00241 0.00390 0.00150 1.95960 D65 -2.61010 -0.00017 0.00948 -0.00454 0.00495 -2.60515 D66 -0.46783 -0.00008 0.00999 -0.00385 0.00614 -0.46169 D67 1.57605 -0.00009 0.01031 -0.00298 0.00732 1.58337 D68 1.57912 -0.00008 0.00917 -0.00513 0.00403 1.58315 D69 -2.56180 0.00001 0.00967 -0.00445 0.00522 -2.55658 D70 -0.51792 -0.00000 0.01000 -0.00358 0.00641 -0.51151 D71 -0.54618 -0.00007 0.00910 -0.00454 0.00455 -0.54163 D72 1.59608 0.00001 0.00961 -0.00386 0.00574 1.60182 D73 -2.64322 0.00000 0.00993 -0.00299 0.00693 -2.63629 D74 0.49929 -0.00013 0.00156 -0.00202 -0.00046 0.49884 D75 -1.64666 -0.00011 -0.00255 -0.00063 -0.00318 -1.64984 D76 2.58171 -0.00014 -0.00195 -0.00217 -0.00411 2.57760 D77 2.48659 0.00003 0.00128 -0.00017 0.00110 2.48769 D78 0.34064 0.00005 -0.00283 0.00122 -0.00162 0.33902 D79 -1.71418 0.00002 -0.00223 -0.00031 -0.00255 -1.71673 D80 -1.66793 -0.00001 -0.00047 -0.00119 -0.00166 -1.66959 D81 2.46930 0.00001 -0.00458 0.00020 -0.00439 2.46492 D82 0.41448 -0.00002 -0.00398 -0.00134 -0.00531 0.40917 D83 -3.13865 -0.00002 0.00008 0.00073 0.00079 -3.13786 D84 -0.00507 -0.00003 -0.00308 0.00124 -0.00184 -0.00691 D85 0.00034 0.00000 0.00144 -0.00043 0.00100 0.00134 D86 3.13393 -0.00001 -0.00172 0.00008 -0.00164 3.13229 D87 -0.02393 0.00000 0.00025 0.00077 0.00102 -0.02291 D88 3.12593 0.00002 0.00352 0.00024 0.00376 3.12968 D89 3.12967 -0.00001 -0.00241 0.00075 -0.00166 3.12802 D90 -0.00365 -0.00000 0.00085 0.00022 0.00108 -0.00257 Item Value Threshold Converged? Maximum Force 0.001250 0.002500 YES RMS Force 0.000170 0.001667 YES Maximum Displacement 0.101628 0.010000 NO RMS Displacement 0.023648 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608326 0.000000 3 O 1.606888 2.459170 0.000000 4 O 1.625947 2.504054 2.586669 0.000000 5 O 7.083131 5.533372 7.835826 7.590336 0.000000 6 O 5.708503 4.476754 6.851498 6.287462 2.682856 7 O 4.444389 2.890718 5.029558 4.720594 3.268642 8 O 1.474410 2.663242 2.586338 2.599490 7.661254 9 O 5.968033 4.830718 6.959721 5.480125 4.286566 10 O 9.109845 8.098383 9.496689 8.319484 7.417177 11 N 6.491410 5.067536 7.049813 6.339777 3.531798 12 N 7.351138 6.252486 7.997845 6.671194 5.572356 13 C 2.639739 1.443914 3.842190 3.057473 4.640301 14 C 5.833632 4.278735 6.436880 6.025910 2.381740 15 C 3.920813 2.403103 4.817084 4.450256 3.184141 16 C 6.286006 4.779028 7.160662 6.544093 1.430013 17 C 5.162011 3.793644 6.250318 5.504915 2.447741 18 C 6.442941 5.209647 7.197311 5.984174 4.332872 19 C 8.222563 7.097747 8.645344 7.581584 6.232014 20 C 7.366683 5.964259 7.676855 7.213748 4.358470 21 C 8.171597 6.898459 8.434853 7.793819 5.612332 22 H 2.155251 3.297766 3.154811 0.971745 8.311854 23 H 2.169257 2.482970 0.971977 2.827618 7.560296 24 H 7.627687 6.140154 8.499145 8.130427 0.970598 25 H 5.977752 4.658747 6.949947 6.734082 2.291479 26 H 7.577139 6.628956 8.325261 6.718112 6.270104 27 H 2.826072 2.084910 4.231551 3.390969 4.967332 28 H 2.968972 2.081769 4.206548 2.765797 5.029909 29 H 6.420434 4.828241 6.825488 6.777836 2.309760 30 H 4.071331 2.578738 4.779563 4.952405 3.203351 31 H 7.022950 5.588805 7.981080 7.081188 2.086020 32 H 5.192922 4.018037 6.441534 5.250534 3.318215 33 H 7.574290 6.107024 7.746090 7.631998 4.184901 34 H 8.970207 7.712162 9.086088 8.621357 6.368991 6 7 8 9 10 6 O 0.000000 7 O 3.596052 0.000000 8 O 5.858684 5.464866 0.000000 9 O 4.328846 3.008797 6.854367 0.000000 10 O 8.585698 6.042554 10.373160 4.573059 0.000000 11 N 4.816539 2.343435 7.587307 2.305766 4.059651 12 N 6.384363 4.160537 8.488579 2.287041 2.287310 13 C 3.303719 2.404926 3.318047 3.760858 7.618236 14 C 3.633150 1.413536 6.789585 2.779462 5.520122 15 C 2.475084 1.431330 4.614892 3.436451 7.223563 16 C 2.472630 2.397996 6.965213 2.873534 6.405248 17 C 1.411425 2.384348 5.640447 3.028610 7.237649 18 C 5.020883 2.957507 7.496142 1.221980 3.592097 19 C 7.447010 4.879683 9.465809 3.620759 1.218371 20 C 6.041147 3.297218 8.572510 3.549157 3.576603 21 C 7.214332 4.435865 9.444651 4.070790 2.395616 22 H 6.782462 5.580100 2.603382 6.078009 8.998141 23 H 6.899710 4.598022 3.409360 6.621268 8.794319 24 H 2.550198 4.071509 8.066637 4.674497 7.996182 25 H 0.973169 3.651050 6.156115 4.900846 8.895961 26 H 6.781871 4.834983 8.656511 2.476474 2.483895 27 H 3.043429 3.343780 2.980425 4.387812 8.530327 28 H 3.837096 2.593550 3.780703 3.076215 6.894832 29 H 4.156616 2.070775 7.385740 3.827614 5.927399 30 H 2.567175 2.076593 4.621570 4.489354 8.087429 31 H 3.051394 3.203531 7.697399 2.555808 5.999177 32 H 2.017587 2.898440 5.638521 2.483884 6.989209 33 H 6.145195 3.430530 8.763949 4.384264 4.509057 34 H 8.151639 5.292574 10.286938 5.152309 2.702034 11 12 13 14 15 11 N 0.000000 12 N 2.335351 0.000000 13 C 4.406281 5.546858 0.000000 14 C 1.465508 3.684887 3.584970 0.000000 15 C 3.493729 5.152241 1.512181 2.342281 0.000000 16 C 2.548399 4.375130 3.727207 1.543941 2.425288 17 C 3.512790 5.035702 2.544737 2.445678 1.545660 18 C 1.401718 1.379759 4.374388 2.464235 3.838689 19 C 2.844195 1.414279 6.581854 4.304868 6.076581 20 C 1.382922 2.678971 5.540886 2.467892 4.614628 21 C 2.406644 2.388053 6.509729 3.728616 5.763902 22 H 7.157330 7.343113 3.711125 6.853130 5.182326 23 H 6.480429 7.430273 3.873596 5.971267 4.659493 24 H 4.261147 6.104308 5.121400 3.222741 3.765143 25 H 4.953302 6.782838 3.701388 3.618910 2.632190 26 H 3.242263 1.014320 5.860519 4.482922 5.668386 27 H 5.282836 6.380739 1.095973 4.372881 2.138392 28 H 4.124130 4.824091 1.094226 3.655255 2.146432 29 H 2.053355 4.388188 4.348065 1.095969 2.992220 30 H 4.220782 6.101877 2.143423 2.884929 1.101018 31 H 2.612930 3.977570 4.425482 2.202635 3.320390 32 H 3.696397 4.712294 2.609185 3.006284 2.181937 33 H 2.082335 3.760862 5.815019 2.586244 4.734281 34 H 3.388379 3.378015 7.440523 4.592583 6.664824 16 17 18 19 20 16 C 0.000000 17 C 1.550239 0.000000 18 C 3.058886 3.663506 0.000000 19 C 5.230857 6.100053 2.518778 0.000000 20 C 3.694300 4.795831 2.422402 2.431098 0.000000 21 C 4.862879 5.918466 2.848842 1.456347 1.349160 22 H 7.247124 6.106373 6.690273 8.315022 8.082089 23 H 6.873077 6.149310 6.705205 7.958631 6.977559 24 H 1.946008 2.709355 4.877499 6.846238 5.146322 25 H 2.571928 1.923024 5.410248 7.716261 6.044425 26 H 4.991139 5.466811 2.029521 2.072684 3.693149 27 H 4.169959 2.729653 5.175937 7.502755 6.489374 28 H 3.874709 2.842838 3.778234 5.942225 5.291024 29 H 2.146916 3.209387 3.335125 4.719427 2.474182 30 H 2.930568 2.176851 4.792642 6.913006 5.183345 31 H 1.092641 2.209536 2.788720 4.899195 3.758608 32 H 2.174941 1.090399 3.420226 5.938017 5.067864 33 H 3.856581 5.026009 3.363329 3.434045 1.084681 34 H 5.771491 6.888170 3.930376 2.187516 2.125949 21 22 23 24 25 21 C 0.000000 22 H 8.626802 0.000000 23 H 7.685732 3.576568 0.000000 24 H 6.335064 8.782527 8.299609 0.000000 25 H 7.300755 7.297124 6.958179 2.222138 0.000000 26 H 3.308590 7.284339 7.819629 6.712020 7.294734 27 H 7.482202 3.806928 4.489037 5.272553 3.542592 28 H 6.087724 3.390513 4.156243 5.499755 4.387655 29 H 3.823113 7.648828 6.300020 3.259831 3.887685 30 H 6.421189 5.681331 4.673325 3.788182 2.354584 31 H 4.733157 7.730053 7.686199 2.256145 3.334891 32 H 6.021072 5.748316 6.383705 3.446763 2.809468 33 H 2.131951 8.542975 7.023034 5.042276 5.975116 34 H 1.081593 9.476121 8.276569 7.112535 8.162614 26 27 28 29 30 26 H 0.000000 27 H 6.611835 0.000000 28 H 5.005354 1.795302 0.000000 29 H 5.284233 5.123637 4.578272 0.000000 30 H 6.688551 2.516244 3.049481 3.177397 0.000000 31 H 4.492750 4.822691 4.348854 2.855183 3.961455 32 H 4.952364 2.699777 2.530423 3.952567 3.040781 33 H 4.774520 6.754702 5.758147 2.119468 5.081573 34 H 4.220854 8.439581 7.063105 4.489170 7.233663 31 32 33 34 31 H 0.000000 32 H 2.368279 0.000000 33 H 4.119233 5.505242 0.000000 34 H 5.676291 7.057198 2.489882 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.977582 -1.084022 0.091731 2 8 0 -2.658271 -0.276915 0.532988 3 8 0 -4.305880 -1.844529 1.468661 4 8 0 -3.352582 -2.202678 -0.909113 5 8 0 1.402522 3.475405 0.752686 6 8 0 -0.732814 3.512875 -0.871092 7 8 0 0.115350 0.472508 0.851805 8 8 0 -5.121760 -0.347904 -0.476486 9 8 0 1.613188 -0.027249 -1.709364 10 8 0 4.923751 -2.934425 -0.484063 11 7 0 2.394733 0.098833 0.456242 12 7 0 3.274927 -1.453619 -1.050083 13 6 0 -1.901217 0.450346 -0.458400 14 6 0 1.384227 1.094779 0.823231 15 6 0 -0.875894 1.309346 0.246954 16 6 0 1.296626 2.330746 -0.097891 17 6 0 -0.121091 2.249930 -0.719813 18 6 0 2.365106 -0.438209 -0.838177 19 6 0 4.187392 -2.028606 -0.135216 20 6 0 3.237670 -0.420891 1.421550 21 6 0 4.113508 -1.419632 1.185632 22 1 0 -3.985611 -2.391141 -1.621885 23 1 0 -3.501708 -2.159964 1.914247 24 1 0 1.474605 4.249725 0.171915 25 1 0 -0.717858 3.926070 0.009877 26 1 0 3.269366 -1.847743 -1.984685 27 1 0 -2.574506 1.095441 -1.034326 28 1 0 -1.397985 -0.257665 -1.123839 29 1 0 1.663836 1.445465 1.823224 30 1 0 -1.376888 1.906227 1.024756 31 1 0 2.082499 2.336090 -0.856996 32 1 0 -0.060848 1.807759 -1.714713 33 1 0 3.148484 0.045767 2.396644 34 1 0 4.766712 -1.795791 1.961308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3897586 0.1555234 0.1252541 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.5503886479 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73194338 A.U. after 12 cycles Convg = 0.7621D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000425639 RMS 0.000118263 Step number 28 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.40D+00 RLast= 2.19D-01 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00087 0.00234 0.00301 0.00395 0.00842 Eigenvalues --- 0.01298 0.01755 0.02199 0.02457 0.02620 Eigenvalues --- 0.02664 0.02675 0.02774 0.02799 0.02861 Eigenvalues --- 0.03192 0.03554 0.03790 0.04107 0.04396 Eigenvalues --- 0.04684 0.05003 0.05303 0.05465 0.05466 Eigenvalues --- 0.05832 0.06018 0.06063 0.06245 0.06533 Eigenvalues --- 0.07384 0.07845 0.08834 0.11539 0.11910 Eigenvalues --- 0.13764 0.14184 0.14376 0.14696 0.15395 Eigenvalues --- 0.15751 0.15999 0.16024 0.16071 0.16261 Eigenvalues --- 0.16875 0.17426 0.18597 0.19643 0.19980 Eigenvalues --- 0.20787 0.21454 0.22020 0.22046 0.22439 Eigenvalues --- 0.23079 0.23352 0.24602 0.25029 0.25370 Eigenvalues --- 0.25998 0.27886 0.28961 0.31220 0.33678 Eigenvalues --- 0.33948 0.34058 0.34247 0.34297 0.35059 Eigenvalues --- 0.37258 0.37447 0.39047 0.41366 0.43060 Eigenvalues --- 0.44848 0.46452 0.48421 0.48681 0.50957 Eigenvalues --- 0.51095 0.51659 0.52622 0.54492 0.57349 Eigenvalues --- 0.60708 0.61051 0.62746 0.66085 0.76849 Eigenvalues --- 0.77983 0.88042 0.93999 0.96052 0.98543 Eigenvalues --- 1.026071000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.410 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.61719 -1.20326 0.49795 0.02516 0.06295 Cosine: 0.961 > 0.500 Length: 1.208 GDIIS step was calculated using 5 of the last 28 vectors. Iteration 1 RMS(Cart)= 0.01366892 RMS(Int)= 0.00010171 Iteration 2 RMS(Cart)= 0.00014451 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000461 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03930 0.00001 0.00128 0.00048 0.00175 3.04105 R2 3.03658 0.00020 -0.00006 0.00042 0.00036 3.03694 R3 3.07260 -0.00003 -0.00199 -0.00030 -0.00230 3.07030 R4 2.78623 -0.00033 0.00017 -0.00028 -0.00011 2.78612 R5 2.72860 0.00007 -0.00082 0.00007 -0.00075 2.72785 R6 1.83677 -0.00025 0.00019 -0.00019 -0.00001 1.83677 R7 1.83633 -0.00018 0.00010 -0.00017 -0.00007 1.83626 R8 2.70233 -0.00030 -0.00129 -0.00058 -0.00186 2.70047 R9 1.83417 0.00032 0.00054 -0.00026 0.00028 1.83445 R10 2.66721 0.00038 0.00090 0.00031 0.00121 2.66842 R11 1.83902 -0.00017 -0.00049 0.00003 -0.00046 1.83856 R12 2.67120 0.00008 -0.00008 0.00080 0.00072 2.67192 R13 2.70482 -0.00002 -0.00059 -0.00007 -0.00066 2.70416 R14 2.30921 -0.00011 0.00007 -0.00017 -0.00009 2.30912 R15 2.30239 0.00009 -0.00005 0.00011 0.00006 2.30245 R16 2.76941 0.00018 -0.00008 -0.00042 -0.00051 2.76890 R17 2.64886 0.00026 -0.00081 0.00033 -0.00047 2.64839 R18 2.61334 0.00004 -0.00006 0.00021 0.00015 2.61349 R19 2.60737 -0.00023 0.00066 -0.00014 0.00052 2.60789 R20 2.67260 -0.00015 -0.00031 -0.00025 -0.00056 2.67204 R21 1.91679 -0.00000 -0.00001 0.00003 0.00001 1.91680 R22 2.85761 0.00000 0.00045 -0.00031 0.00014 2.85774 R23 2.07109 -0.00002 0.00009 -0.00014 -0.00005 2.07104 R24 2.06779 0.00002 0.00004 0.00021 0.00025 2.06804 R25 2.91763 -0.00007 0.00040 -0.00018 0.00022 2.91784 R26 2.07108 0.00002 -0.00001 0.00010 0.00008 2.07116 R27 2.92087 -0.00024 -0.00027 -0.00087 -0.00115 2.91973 R28 2.08062 0.00001 0.00013 0.00029 0.00042 2.08104 R29 2.92953 -0.00003 -0.00032 0.00005 -0.00027 2.92926 R30 2.06479 0.00003 0.00068 -0.00027 0.00041 2.06520 R31 2.06055 -0.00013 -0.00007 -0.00007 -0.00014 2.06041 R32 2.75210 -0.00037 0.00072 -0.00047 0.00025 2.75234 R33 2.54954 0.00001 -0.00010 -0.00001 -0.00011 2.54944 R34 2.04975 -0.00004 0.00004 -0.00004 -0.00001 2.04974 R35 2.04391 0.00000 -0.00001 0.00005 0.00004 2.04395 A1 1.74163 0.00001 -0.00007 -0.00014 -0.00021 1.74142 A2 1.77095 -0.00002 -0.00040 -0.00024 -0.00065 1.77031 A3 2.08491 -0.00004 -0.00049 -0.00024 -0.00073 2.08418 A4 1.85498 -0.00000 0.00031 0.00002 0.00033 1.85531 A5 1.99103 0.00007 -0.00016 0.00013 -0.00003 1.99100 A6 1.98730 -0.00002 0.00077 0.00041 0.00117 1.98848 A7 2.08803 -0.00023 -0.00035 -0.00101 -0.00136 2.08667 A8 1.95777 -0.00013 0.00056 -0.00076 -0.00020 1.95757 A9 1.91190 -0.00006 0.00164 -0.00041 0.00123 1.91314 A10 1.86312 -0.00011 -0.00046 -0.00054 -0.00100 1.86212 A11 1.85067 0.00035 0.00156 0.00096 0.00252 1.85319 A12 1.93450 -0.00008 0.00039 -0.00138 -0.00096 1.93354 A13 2.06809 0.00043 0.00008 0.00044 0.00050 2.06859 A14 2.09543 -0.00025 0.00071 -0.00017 0.00052 2.09595 A15 2.11004 -0.00018 0.00031 -0.00007 0.00023 2.11027 A16 2.24629 0.00009 -0.00018 0.00031 0.00013 2.24642 A17 2.00849 -0.00001 -0.00026 -0.00008 -0.00034 2.00815 A18 2.02818 -0.00008 0.00047 -0.00020 0.00027 2.02845 A19 1.89795 0.00007 -0.00000 -0.00031 -0.00031 1.89765 A20 1.91258 -0.00004 -0.00023 -0.00013 -0.00036 1.91222 A21 1.91004 0.00001 0.00075 0.00031 0.00106 1.91110 A22 1.90424 0.00000 0.00065 -0.00051 0.00013 1.90437 A23 1.91706 -0.00006 -0.00099 0.00056 -0.00043 1.91664 A24 1.92177 0.00002 -0.00018 0.00007 -0.00011 1.92166 A25 1.90165 -0.00002 0.00014 -0.00011 0.00003 1.90168 A26 1.88971 -0.00006 0.00026 -0.00069 -0.00041 1.88930 A27 1.92990 0.00003 -0.00071 0.00039 -0.00033 1.92957 A28 2.01945 0.00024 0.00029 0.00057 0.00085 2.02030 A29 1.84422 -0.00016 -0.00051 0.00056 0.00005 1.84426 A30 1.87830 -0.00003 0.00046 -0.00067 -0.00021 1.87809 A31 1.91194 -0.00005 0.00001 0.00037 0.00038 1.91231 A32 1.85658 0.00013 0.00064 -0.00110 -0.00044 1.85613 A33 1.91086 0.00000 -0.00022 0.00045 0.00022 1.91109 A34 1.96605 -0.00009 0.00019 0.00021 0.00038 1.96643 A35 1.90598 0.00006 -0.00062 0.00050 -0.00011 1.90586 A36 1.91152 -0.00004 0.00002 -0.00045 -0.00043 1.91109 A37 1.85638 -0.00008 0.00178 -0.00090 0.00087 1.85726 A38 1.92631 -0.00005 0.00012 -0.00115 -0.00103 1.92528 A39 1.93484 -0.00000 -0.00031 0.00136 0.00106 1.93590 A40 1.82296 0.00008 -0.00028 -0.00015 -0.00043 1.82253 A41 1.95799 0.00003 -0.00033 0.00025 -0.00008 1.95791 A42 1.95983 0.00001 -0.00083 0.00040 -0.00043 1.95940 A43 1.98221 -0.00023 -0.00070 0.00084 0.00013 1.98234 A44 1.97437 0.00025 0.00046 0.00042 0.00089 1.97526 A45 1.86398 -0.00003 -0.00101 0.00063 -0.00038 1.86361 A46 1.80019 -0.00006 0.00063 -0.00095 -0.00030 1.79989 A47 1.92933 0.00014 0.00072 -0.00048 0.00024 1.92957 A48 1.91416 -0.00007 -0.00001 -0.00056 -0.00057 1.91359 A49 2.14422 0.00013 0.00032 -0.00006 0.00026 2.14448 A50 2.14570 -0.00011 -0.00051 0.00036 -0.00015 2.14555 A51 1.99308 -0.00002 0.00015 -0.00023 -0.00007 1.99301 A52 2.10248 -0.00008 0.00042 -0.00012 0.00030 2.10277 A53 2.21583 0.00003 -0.00037 0.00008 -0.00028 2.21555 A54 1.96488 0.00005 -0.00005 0.00004 -0.00001 1.96486 A55 2.15536 0.00004 -0.00008 0.00003 -0.00005 2.15531 A56 1.99950 -0.00005 0.00006 -0.00015 -0.00010 1.99941 A57 2.12828 0.00001 0.00003 0.00013 0.00016 2.12844 A58 2.09563 0.00002 -0.00003 0.00001 -0.00001 2.09562 A59 2.06505 0.00005 -0.00035 0.00031 -0.00004 2.06500 A60 2.12246 -0.00007 0.00037 -0.00032 0.00005 2.12251 D1 3.01583 0.00018 0.00860 0.00523 0.01383 3.02966 D2 1.11370 0.00019 0.00839 0.00531 0.01370 1.12740 D3 -1.08652 0.00026 0.00805 0.00513 0.01318 -1.07334 D4 -0.68666 -0.00005 0.00011 -0.00266 -0.00256 -0.68922 D5 1.14776 -0.00007 -0.00027 -0.00297 -0.00324 1.14452 D6 -2.93089 -0.00005 0.00086 -0.00234 -0.00149 -2.93238 D7 -2.54964 -0.00021 -0.00492 -0.00701 -0.01193 -2.56157 D8 1.92041 -0.00021 -0.00479 -0.00678 -0.01157 1.90884 D9 -0.28638 -0.00028 -0.00536 -0.00724 -0.01259 -0.29897 D10 2.96534 0.00014 0.01010 0.00706 0.01716 2.98250 D11 0.88524 0.00012 0.00944 0.00795 0.01739 0.90263 D12 -1.22367 0.00011 0.00934 0.00775 0.01709 -1.20658 D13 3.00495 -0.00006 0.01420 -0.00835 0.00584 3.01080 D14 -1.31072 -0.00003 0.01485 -0.00954 0.00531 -1.30540 D15 0.87200 -0.00005 0.01365 -0.00888 0.00477 0.87677 D16 1.08564 -0.00016 -0.01999 -0.00079 -0.02077 1.06487 D17 -0.95873 -0.00010 -0.02064 -0.00044 -0.02109 -0.97983 D18 -3.06622 -0.00014 -0.02024 -0.00042 -0.02066 -3.08688 D19 -2.40282 -0.00022 0.00269 -0.00795 -0.00526 -2.40809 D20 -0.19303 0.00003 0.00332 -0.00778 -0.00446 -0.19749 D21 1.86075 -0.00003 0.00363 -0.00878 -0.00515 1.85560 D22 2.54842 -0.00006 -0.00343 0.00954 0.00612 2.55454 D23 0.41882 0.00000 -0.00404 0.00974 0.00571 0.42453 D24 -1.64513 -0.00002 -0.00432 0.01065 0.00634 -1.63879 D25 1.17047 -0.00000 -0.00065 0.00157 0.00093 1.17140 D26 -0.96280 -0.00007 -0.00130 0.00216 0.00085 -0.96195 D27 -3.03870 -0.00007 -0.00169 0.00228 0.00059 -3.03811 D28 -1.82378 0.00001 -0.00897 0.00005 -0.00892 -1.83270 D29 2.32613 -0.00006 -0.00963 0.00064 -0.00900 2.31713 D30 0.25023 -0.00006 -0.01002 0.00076 -0.00926 0.24097 D31 0.11863 -0.00003 -0.00339 -0.00287 -0.00627 0.11236 D32 -3.04269 0.00005 -0.00544 0.00128 -0.00416 -3.04685 D33 3.11160 -0.00005 0.00504 -0.00134 0.00369 3.11529 D34 -0.04972 0.00003 0.00299 0.00281 0.00580 -0.04392 D35 3.04011 0.00003 0.00624 0.00030 0.00653 3.04664 D36 -0.11019 0.00001 0.00715 0.00055 0.00769 -0.10251 D37 0.04945 -0.00001 -0.00228 -0.00130 -0.00358 0.04587 D38 -3.10085 -0.00002 -0.00138 -0.00105 -0.00242 -3.10328 D39 -3.13060 0.00005 -0.00475 0.00144 -0.00330 -3.13391 D40 0.03073 -0.00004 -0.00271 -0.00270 -0.00542 0.02532 D41 -0.01267 0.00010 -0.00369 0.00350 -0.00020 -0.01287 D42 -3.13452 0.00001 -0.00166 -0.00065 -0.00231 -3.13683 D43 3.13245 0.00003 0.00093 0.00244 0.00337 3.13582 D44 -0.00693 0.00003 0.00135 0.00087 0.00222 -0.00470 D45 0.01474 -0.00002 -0.00012 0.00036 0.00024 0.01498 D46 -3.12464 -0.00002 0.00030 -0.00120 -0.00090 -3.12554 D47 1.19318 -0.00002 -0.00136 0.00230 0.00093 1.19410 D48 -3.02737 0.00005 -0.00044 0.00130 0.00086 -3.02650 D49 -0.89945 -0.00002 -0.00072 0.00122 0.00050 -0.89895 D50 -3.00469 -0.00002 -0.00126 0.00166 0.00039 -3.00430 D51 -0.94205 0.00005 -0.00034 0.00066 0.00033 -0.94172 D52 1.18587 -0.00002 -0.00062 0.00058 -0.00004 1.18583 D53 -0.89664 -0.00003 -0.00169 0.00177 0.00008 -0.89656 D54 1.16601 0.00004 -0.00076 0.00077 0.00001 1.16602 D55 -2.98926 -0.00004 -0.00105 0.00069 -0.00035 -2.98961 D56 1.92791 -0.00005 -0.00042 0.00096 0.00053 1.92844 D57 -0.10995 0.00001 -0.00121 0.00272 0.00151 -0.10843 D58 -2.23706 -0.00008 0.00017 0.00219 0.00236 -2.23470 D59 -2.21567 0.00005 0.00017 0.00067 0.00084 -2.21483 D60 2.02966 0.00010 -0.00062 0.00244 0.00182 2.03148 D61 -0.09745 0.00002 0.00076 0.00191 0.00267 -0.09479 D62 -0.15862 -0.00003 0.00002 0.00125 0.00127 -0.15735 D63 -2.19648 0.00002 -0.00076 0.00302 0.00225 -2.19423 D64 1.95960 -0.00006 0.00061 0.00248 0.00309 1.96269 D65 -2.60515 -0.00014 0.00230 -0.00785 -0.00554 -2.61069 D66 -0.46169 0.00000 0.00292 -0.00750 -0.00459 -0.46628 D67 1.58337 -0.00004 0.00357 -0.00888 -0.00531 1.57807 D68 1.58315 -0.00011 0.00177 -0.00770 -0.00594 1.57722 D69 -2.55658 0.00004 0.00238 -0.00736 -0.00498 -2.56156 D70 -0.51151 -0.00001 0.00304 -0.00874 -0.00570 -0.51721 D71 -0.54163 -0.00009 0.00241 -0.00816 -0.00575 -0.54738 D72 1.60182 0.00005 0.00302 -0.00782 -0.00479 1.59703 D73 -2.63629 0.00001 0.00368 -0.00920 -0.00552 -2.64181 D74 0.49884 -0.00012 -0.00325 0.00515 0.00190 0.50073 D75 -1.64984 0.00006 -0.00307 0.00452 0.00145 -1.64839 D76 2.57760 -0.00005 -0.00423 0.00583 0.00160 2.57919 D77 2.48769 -0.00019 -0.00129 0.00351 0.00222 2.48992 D78 0.33902 -0.00001 -0.00111 0.00288 0.00178 0.34080 D79 -1.71673 -0.00011 -0.00227 0.00419 0.00192 -1.71481 D80 -1.66959 -0.00009 -0.00234 0.00394 0.00161 -1.66798 D81 2.46492 0.00009 -0.00216 0.00332 0.00116 2.46608 D82 0.40917 -0.00001 -0.00331 0.00462 0.00131 0.41048 D83 -3.13786 -0.00001 0.00021 -0.00075 -0.00054 -3.13840 D84 -0.00691 0.00001 -0.00032 -0.00071 -0.00103 -0.00794 D85 0.00134 -0.00000 -0.00024 0.00094 0.00070 0.00204 D86 3.13229 0.00002 -0.00077 0.00098 0.00021 3.13250 D87 -0.02291 -0.00001 0.00079 -0.00073 0.00007 -0.02284 D88 3.12968 -0.00003 0.00134 -0.00077 0.00058 3.13026 D89 3.12802 0.00001 -0.00018 -0.00099 -0.00117 3.12685 D90 -0.00257 -0.00001 0.00037 -0.00103 -0.00066 -0.00323 Item Value Threshold Converged? Maximum Force 0.000426 0.002500 YES RMS Force 0.000118 0.001667 YES Maximum Displacement 0.077071 0.010000 NO RMS Displacement 0.013659 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609254 0.000000 3 O 1.607079 2.459807 0.000000 4 O 1.624733 2.503164 2.586168 0.000000 5 O 7.081661 5.528876 7.830393 7.582848 0.000000 6 O 5.711649 4.473855 6.847420 6.297000 2.682967 7 O 4.440566 2.890975 5.031537 4.700861 3.268932 8 O 1.474351 2.663439 2.586425 2.599391 7.665906 9 O 5.968242 4.838996 6.971819 5.474533 4.288481 10 O 9.122169 8.120197 9.531276 8.313474 7.412364 11 N 6.489098 5.072157 7.057743 6.320736 3.531677 12 N 7.356530 6.267711 8.020908 6.662398 5.570762 13 C 2.639181 1.443517 3.842817 3.063375 4.637463 14 C 5.830924 4.279183 6.438772 6.009088 2.381839 15 C 3.922216 2.402578 4.816816 4.447251 3.180936 16 C 6.285727 4.778677 7.161001 6.538463 1.429026 17 C 5.163198 3.792733 6.249806 5.507650 2.445951 18 C 6.444764 5.220111 7.212756 5.973624 4.332440 19 C 8.231387 7.115991 8.673698 7.571659 6.227931 20 C 7.369727 5.974282 7.692266 7.195409 4.354583 21 C 8.179402 6.914367 8.459488 7.779408 5.607043 22 H 2.154978 3.300508 3.150110 0.971708 8.313666 23 H 2.169295 2.484092 0.971974 2.825765 7.551633 24 H 7.623253 6.132002 8.489820 8.124377 0.970747 25 H 5.966186 4.641508 6.928791 6.728212 2.307039 26 H 7.583327 6.645372 8.350568 6.713700 6.268889 27 H 2.831464 2.084290 4.230744 3.414541 4.963003 28 H 2.961175 2.082282 4.209997 2.764531 5.029425 29 H 6.415401 4.824824 6.822368 6.756179 2.310246 30 H 4.078022 2.578002 4.777258 4.953032 3.196395 31 H 7.022505 5.589833 7.983761 7.077048 2.086067 32 H 5.193602 4.018835 6.443839 5.257105 3.316576 33 H 7.575436 6.113470 7.756581 7.610209 4.180541 34 H 8.980178 7.729679 9.113759 8.606835 6.362470 6 7 8 9 10 6 O 0.000000 7 O 3.597068 0.000000 8 O 5.863629 5.463853 0.000000 9 O 4.333179 3.007381 6.844433 0.000000 10 O 8.587309 6.048252 10.375437 4.573144 0.000000 11 N 4.818369 2.343545 7.583429 2.305663 4.059672 12 N 6.387157 4.163048 8.484081 2.287151 2.287265 13 C 3.300920 2.405024 3.310837 3.770650 7.636807 14 C 3.634579 1.413917 6.789369 2.779584 5.520462 15 C 2.475196 1.430982 4.618830 3.440662 7.231306 16 C 2.473756 2.398035 6.965967 2.876446 6.403104 17 C 1.412068 2.383185 5.640748 3.032792 7.240099 18 C 5.023689 2.958292 7.490347 1.221931 3.592349 19 C 7.448547 4.884596 9.466606 3.620639 1.218403 20 C 6.041814 3.301875 8.575315 3.549235 3.576584 21 C 7.214926 4.441857 9.449143 4.070788 2.395596 22 H 6.804411 5.564133 2.606458 6.070908 8.982094 23 H 6.894447 4.600155 3.409451 6.640997 8.838985 24 H 2.544628 4.069870 8.066653 4.676646 7.992149 25 H 0.972924 3.652098 6.148987 4.910479 8.905013 26 H 6.784988 4.836698 8.649434 2.476251 2.484171 27 H 3.039038 3.343762 2.976888 4.399252 8.548756 28 H 3.833797 2.593462 3.758613 3.087805 6.918079 29 H 4.157434 2.070910 7.387403 3.827968 5.926826 30 H 2.568268 2.076620 4.638664 4.492556 8.092177 31 H 3.051644 3.202972 7.694501 2.558105 5.994276 32 H 2.017804 2.894854 5.632415 2.487270 6.991483 33 H 6.144995 3.434946 8.768808 4.384279 4.509081 34 H 8.151703 5.299676 10.294852 5.152341 2.701883 11 12 13 14 15 11 N 0.000000 12 N 2.335317 0.000000 13 C 4.411973 5.561368 0.000000 14 C 1.465240 3.685070 3.586628 0.000000 15 C 3.494792 5.158131 1.512253 2.341528 0.000000 16 C 2.548954 4.375175 3.728268 1.544057 2.424412 17 C 3.513611 5.038713 2.544616 2.445253 1.545054 18 C 1.401467 1.380036 4.385413 2.464155 3.843000 19 C 2.844167 1.413980 6.597875 4.305103 6.083072 20 C 1.382999 2.678915 5.550243 2.468094 4.617779 21 C 2.406627 2.387905 6.523485 3.728856 5.769269 22 H 7.138083 7.327751 3.722052 6.840203 5.186850 23 H 6.491862 7.462527 3.877684 5.973152 4.658019 24 H 4.262349 6.103691 5.114743 3.222823 3.758832 25 H 4.962675 6.792511 3.686785 3.627070 2.625171 26 H 3.242076 1.014328 5.876028 4.482929 5.674678 27 H 5.288225 6.395661 1.095948 4.373950 2.138534 28 H 4.132989 4.842688 1.094360 3.658992 2.146287 29 H 2.053191 4.387958 4.346580 1.096013 2.989079 30 H 4.218775 6.105280 2.143568 2.881434 1.101240 31 H 2.613788 3.975990 4.427759 2.202843 3.319881 32 H 3.696182 4.714891 2.610865 3.004474 2.181516 33 H 2.082337 3.760790 5.821187 2.586281 4.735540 34 H 3.388422 3.377837 7.455069 4.592942 6.670564 16 17 18 19 20 16 C 0.000000 17 C 1.550098 0.000000 18 C 3.059649 3.666162 0.000000 19 C 5.229010 6.102093 2.518834 0.000000 20 C 3.692133 4.796147 2.422408 2.431156 0.000000 21 C 4.860010 5.919362 2.848883 1.456478 1.349104 22 H 7.248405 6.117810 6.676859 8.297345 8.061719 23 H 6.873431 6.149356 6.727809 7.995697 6.996051 24 H 1.944565 2.704226 4.877797 6.843126 5.143833 25 H 2.584318 1.925142 5.419688 7.725307 6.052847 26 H 4.991510 5.470275 2.029558 2.072589 3.693103 27 H 4.170445 2.729737 5.187290 7.518356 6.497416 28 H 3.877594 2.842603 3.792609 5.962811 5.304390 29 H 2.146889 3.208040 3.334951 4.718900 2.473461 30 H 2.926993 2.176169 4.794673 6.916372 5.182570 31 H 1.092859 2.209270 2.788413 4.895048 3.755492 32 H 2.174339 1.090323 3.422042 5.939681 5.067551 33 H 3.853909 5.025160 3.363239 3.434164 1.084677 34 H 5.767884 6.888744 3.930444 2.187623 2.125944 21 22 23 24 25 21 C 0.000000 22 H 8.607031 0.000000 23 H 7.716050 3.570229 0.000000 24 H 6.330918 8.786874 8.288039 0.000000 25 H 7.309161 7.303662 6.935129 2.234733 0.000000 26 H 3.308592 7.271719 7.855794 6.711615 7.304179 27 H 7.494686 3.840136 4.490920 5.263622 3.522726 28 H 6.106022 3.388641 4.168747 5.495824 4.376869 29 H 3.822307 7.631964 6.293921 3.261163 3.895924 30 H 6.422766 5.692320 4.664482 3.778197 2.343240 31 H 4.728281 7.731541 7.691042 2.257029 3.348875 32 H 6.021533 5.762068 6.389567 3.442657 2.811110 33 H 2.131990 8.520890 7.033549 5.039507 5.982540 34 H 1.081612 9.455539 8.309246 7.107069 8.170579 26 27 28 29 30 26 H 0.000000 27 H 6.628582 0.000000 28 H 5.024631 1.795325 0.000000 29 H 5.283964 5.121206 4.579747 0.000000 30 H 6.692967 2.516413 3.049591 3.170060 0.000000 31 H 4.491424 4.824672 4.353115 2.856338 3.958540 32 H 4.955599 2.703580 2.530743 3.950483 3.041263 33 H 4.774450 6.759213 5.768264 2.118433 5.078431 34 H 4.220856 8.452556 7.082346 4.488304 7.235378 31 32 33 34 31 H 0.000000 32 H 2.367431 0.000000 33 H 4.116326 5.503884 0.000000 34 H 5.670465 7.057446 2.490028 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.978585 -1.086936 0.088203 2 8 0 -2.667337 -0.267256 0.533681 3 8 0 -4.324358 -1.822891 1.474390 4 8 0 -3.335547 -2.220530 -0.881964 5 8 0 1.399859 3.471425 0.754242 6 8 0 -0.732664 3.513329 -0.873302 7 8 0 0.110781 0.468818 0.846714 8 8 0 -5.116269 -0.363974 -0.509050 9 8 0 1.613908 -0.032221 -1.709438 10 8 0 4.938596 -2.923021 -0.483318 11 7 0 2.391309 0.094783 0.457494 12 7 0 3.280347 -1.452629 -1.048771 13 6 0 -1.909305 0.457282 -0.458374 14 6 0 1.380390 1.090643 0.822505 15 6 0 -0.878386 1.310488 0.246006 16 6 0 1.295180 2.328254 -0.096827 17 6 0 -0.121910 2.249431 -0.720080 18 6 0 2.366482 -0.440337 -0.837550 19 6 0 4.196504 -2.021856 -0.134453 20 6 0 3.238532 -0.418988 1.422347 21 6 0 4.120249 -1.412410 1.186186 22 1 0 -3.960994 -2.432892 -1.594659 23 1 0 -3.525747 -2.129397 1.935919 24 1 0 1.467921 4.246196 0.173340 25 1 0 -0.737011 3.921203 0.009988 26 1 0 3.276620 -1.846644 -1.983436 27 1 0 -2.581080 1.106249 -1.031665 28 1 0 -1.410401 -0.251592 -1.126369 29 1 0 1.656999 1.439921 1.823872 30 1 0 -1.375047 1.908433 1.026081 31 1 0 2.081594 2.333425 -0.855687 32 1 0 -0.060742 1.806810 -1.714640 33 1 0 3.146619 0.047147 2.397434 34 1 0 4.776291 -1.784352 1.961527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3903948 0.1552644 0.1251477 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.3270594080 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73196824 A.U. after 10 cycles Convg = 0.7804D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000596170 RMS 0.000106918 Step number 29 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.62D+00 RLast= 6.61D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00085 0.00221 0.00269 0.00393 0.00724 Eigenvalues --- 0.01309 0.01741 0.02160 0.02461 0.02621 Eigenvalues --- 0.02669 0.02678 0.02780 0.02798 0.02880 Eigenvalues --- 0.03158 0.03451 0.03748 0.04034 0.04396 Eigenvalues --- 0.04687 0.05002 0.05293 0.05466 0.05477 Eigenvalues --- 0.05834 0.05998 0.06058 0.06228 0.06539 Eigenvalues --- 0.07368 0.07842 0.08862 0.11533 0.11725 Eigenvalues --- 0.13769 0.14161 0.14418 0.14704 0.15467 Eigenvalues --- 0.15892 0.15995 0.16057 0.16079 0.16319 Eigenvalues --- 0.16917 0.17428 0.18562 0.19539 0.19931 Eigenvalues --- 0.20813 0.21447 0.22025 0.22105 0.22410 Eigenvalues --- 0.23012 0.23287 0.24614 0.25057 0.25400 Eigenvalues --- 0.26085 0.27838 0.28759 0.31277 0.33673 Eigenvalues --- 0.33956 0.34048 0.34251 0.34299 0.35034 Eigenvalues --- 0.37050 0.37449 0.39057 0.41281 0.44107 Eigenvalues --- 0.44855 0.46365 0.48426 0.48737 0.50980 Eigenvalues --- 0.51272 0.51568 0.52584 0.53515 0.57135 Eigenvalues --- 0.60695 0.61061 0.62312 0.66412 0.76785 Eigenvalues --- 0.77685 0.93161 0.94039 0.96174 0.98551 Eigenvalues --- 1.024241000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.234 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.61338 -0.34623 -0.93260 0.52533 -0.02658 DIIS coeff's: 0.26580 -0.25883 0.15974 Cosine: 0.684 > 0.500 Length: 1.568 GDIIS step was calculated using 8 of the last 29 vectors. Iteration 1 RMS(Cart)= 0.00849512 RMS(Int)= 0.00003528 Iteration 2 RMS(Cart)= 0.00005299 RMS(Int)= 0.00001193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001193 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04105 -0.00051 0.00124 -0.00066 0.00059 3.04163 R2 3.03694 0.00013 0.00077 -0.00008 0.00069 3.03763 R3 3.07030 0.00060 -0.00059 0.00030 -0.00030 3.07000 R4 2.78612 -0.00029 -0.00034 -0.00005 -0.00039 2.78573 R5 2.72785 0.00023 0.00002 0.00019 0.00021 2.72806 R6 1.83677 -0.00023 -0.00029 -0.00001 -0.00030 1.83646 R7 1.83626 -0.00015 -0.00027 -0.00001 -0.00028 1.83598 R8 2.70047 0.00012 -0.00051 -0.00015 -0.00066 2.69980 R9 1.83445 0.00018 0.00050 -0.00002 0.00047 1.83492 R10 2.66842 -0.00006 0.00065 -0.00010 0.00054 2.66897 R11 1.83856 -0.00008 -0.00041 -0.00002 -0.00043 1.83813 R12 2.67192 0.00001 0.00067 0.00004 0.00071 2.67263 R13 2.70416 -0.00002 -0.00034 -0.00029 -0.00062 2.70354 R14 2.30912 -0.00010 -0.00000 -0.00016 -0.00016 2.30896 R15 2.30245 0.00008 0.00015 0.00005 0.00020 2.30265 R16 2.76890 0.00011 -0.00057 0.00012 -0.00045 2.76845 R17 2.64839 0.00036 0.00013 0.00042 0.00054 2.64893 R18 2.61349 -0.00003 0.00002 -0.00001 0.00001 2.61350 R19 2.60789 -0.00034 -0.00022 -0.00020 -0.00042 2.60747 R20 2.67204 -0.00003 -0.00038 0.00005 -0.00032 2.67171 R21 1.91680 -0.00001 -0.00008 0.00004 -0.00004 1.91676 R22 2.85774 -0.00003 0.00004 -0.00021 -0.00017 2.85758 R23 2.07104 -0.00002 -0.00001 -0.00010 -0.00011 2.07093 R24 2.06804 -0.00002 0.00006 0.00003 0.00010 2.06814 R25 2.91784 -0.00010 0.00010 -0.00018 -0.00008 2.91776 R26 2.07116 0.00001 0.00006 0.00004 0.00009 2.07126 R27 2.91973 -0.00008 -0.00119 0.00022 -0.00096 2.91877 R28 2.08104 -0.00001 0.00019 0.00008 0.00027 2.08131 R29 2.92926 0.00004 -0.00003 -0.00024 -0.00027 2.92899 R30 2.06520 -0.00004 0.00008 0.00006 0.00014 2.06535 R31 2.06041 -0.00005 -0.00004 -0.00011 -0.00014 2.06027 R32 2.75234 -0.00039 -0.00058 -0.00026 -0.00083 2.75151 R33 2.54944 0.00004 0.00006 0.00005 0.00011 2.54954 R34 2.04974 -0.00005 -0.00014 0.00001 -0.00013 2.04962 R35 2.04395 -0.00001 -0.00007 0.00003 -0.00004 2.04391 A1 1.74142 0.00005 -0.00009 0.00036 0.00026 1.74168 A2 1.77031 -0.00002 -0.00038 -0.00021 -0.00060 1.76971 A3 2.08418 -0.00000 -0.00043 -0.00002 -0.00045 2.08373 A4 1.85531 -0.00000 0.00004 0.00019 0.00023 1.85554 A5 1.99100 0.00004 0.00034 -0.00010 0.00024 1.99124 A6 1.98848 -0.00007 0.00043 -0.00014 0.00029 1.98877 A7 2.08667 -0.00014 -0.00160 -0.00006 -0.00165 2.08502 A8 1.95757 -0.00010 -0.00092 0.00008 -0.00084 1.95673 A9 1.91314 -0.00011 0.00043 -0.00068 -0.00025 1.91288 A10 1.86212 0.00001 0.00019 -0.00082 -0.00063 1.86148 A11 1.85319 0.00002 0.00162 -0.00044 0.00118 1.85437 A12 1.93354 -0.00007 -0.00190 0.00002 -0.00182 1.93172 A13 2.06859 0.00029 0.00070 -0.00022 0.00053 2.06912 A14 2.09595 -0.00017 -0.00023 0.00008 -0.00010 2.09585 A15 2.11027 -0.00012 -0.00011 -0.00007 -0.00015 2.11012 A16 2.24642 0.00007 0.00018 0.00005 0.00023 2.24666 A17 2.00815 0.00002 -0.00003 0.00019 0.00015 2.00830 A18 2.02845 -0.00008 -0.00011 -0.00021 -0.00032 2.02813 A19 1.89765 0.00013 0.00026 0.00013 0.00039 1.89804 A20 1.91222 -0.00004 -0.00031 0.00008 -0.00023 1.91199 A21 1.91110 -0.00004 0.00041 -0.00021 0.00020 1.91130 A22 1.90437 -0.00001 0.00009 -0.00012 -0.00003 1.90434 A23 1.91664 -0.00006 -0.00036 -0.00007 -0.00043 1.91621 A24 1.92166 0.00003 -0.00009 0.00018 0.00009 1.92175 A25 1.90168 -0.00008 -0.00045 -0.00032 -0.00078 1.90090 A26 1.88930 0.00002 0.00008 -0.00021 -0.00011 1.88920 A27 1.92957 0.00003 0.00018 0.00018 0.00035 1.92992 A28 2.02030 0.00013 0.00099 -0.00017 0.00081 2.02111 A29 1.84426 -0.00009 -0.00037 0.00018 -0.00019 1.84408 A30 1.87809 -0.00001 -0.00044 0.00037 -0.00006 1.87803 A31 1.91231 -0.00001 0.00040 0.00012 0.00050 1.91282 A32 1.85613 0.00009 -0.00037 -0.00024 -0.00057 1.85556 A33 1.91109 -0.00002 0.00039 -0.00013 0.00025 1.91133 A34 1.96643 -0.00008 0.00018 0.00004 0.00019 1.96662 A35 1.90586 0.00003 -0.00029 0.00031 0.00004 1.90590 A36 1.91109 -0.00000 -0.00029 -0.00012 -0.00041 1.91068 A37 1.85726 -0.00018 0.00039 -0.00117 -0.00078 1.85648 A38 1.92528 0.00013 0.00091 -0.00046 0.00044 1.92572 A39 1.93590 -0.00003 -0.00017 0.00015 -0.00000 1.93590 A40 1.82253 0.00003 -0.00068 0.00013 -0.00053 1.82201 A41 1.95791 0.00006 0.00008 0.00035 0.00043 1.95834 A42 1.95940 -0.00002 -0.00050 0.00087 0.00036 1.95976 A43 1.98234 -0.00012 -0.00134 0.00049 -0.00087 1.98146 A44 1.97526 0.00012 0.00133 -0.00050 0.00083 1.97608 A45 1.86361 -0.00006 -0.00042 -0.00046 -0.00087 1.86274 A46 1.79989 -0.00008 -0.00055 -0.00020 -0.00071 1.79918 A47 1.92957 0.00011 0.00102 0.00033 0.00134 1.93091 A48 1.91359 0.00003 0.00004 0.00038 0.00041 1.91399 A49 2.14448 0.00009 0.00021 -0.00009 0.00012 2.14460 A50 2.14555 -0.00006 -0.00009 0.00016 0.00007 2.14562 A51 1.99301 -0.00004 -0.00011 -0.00009 -0.00020 1.99281 A52 2.10277 -0.00011 -0.00015 -0.00014 -0.00029 2.10248 A53 2.21555 0.00004 0.00003 0.00009 0.00012 2.21567 A54 1.96486 0.00007 0.00012 0.00004 0.00017 1.96504 A55 2.15531 0.00000 0.00004 -0.00004 -0.00001 2.15530 A56 1.99941 -0.00002 -0.00002 -0.00004 -0.00006 1.99935 A57 2.12844 0.00002 -0.00002 0.00008 0.00007 2.12851 A58 2.09562 0.00002 -0.00006 0.00006 -0.00000 2.09562 A59 2.06500 0.00005 0.00034 0.00016 0.00050 2.06550 A60 2.12251 -0.00007 -0.00028 -0.00021 -0.00048 2.12202 D1 3.02966 0.00009 0.00630 0.00302 0.00932 3.03898 D2 1.12740 0.00008 0.00638 0.00278 0.00915 1.13655 D3 -1.07334 0.00018 0.00641 0.00316 0.00957 -1.06377 D4 -0.68922 -0.00004 -0.00154 -0.00126 -0.00280 -0.69202 D5 1.14452 -0.00004 -0.00197 -0.00131 -0.00329 1.14123 D6 -2.93238 -0.00010 -0.00115 -0.00142 -0.00257 -2.93495 D7 -2.56157 -0.00015 -0.00776 -0.00409 -0.01185 -2.57342 D8 1.90884 -0.00020 -0.00754 -0.00445 -0.01199 1.89685 D9 -0.29897 -0.00021 -0.00831 -0.00437 -0.01268 -0.31165 D10 2.98250 0.00008 0.01001 0.00222 0.01223 2.99473 D11 0.90263 0.00004 0.00993 0.00223 0.01216 0.91479 D12 -1.20658 0.00006 0.00998 0.00209 0.01207 -1.19452 D13 3.01080 0.00002 0.00998 0.00314 0.01310 3.02389 D14 -1.30540 0.00003 0.00979 0.00247 0.01228 -1.29313 D15 0.87677 0.00008 0.00969 0.00337 0.01307 0.88984 D16 1.06487 -0.00005 -0.00949 -0.00424 -0.01371 1.05116 D17 -0.97983 0.00004 -0.00877 -0.00397 -0.01276 -0.99259 D18 -3.08688 -0.00003 -0.00935 -0.00383 -0.01318 -3.10006 D19 -2.40809 -0.00012 -0.00731 -0.00026 -0.00757 -2.41566 D20 -0.19749 0.00000 -0.00631 -0.00082 -0.00716 -0.20464 D21 1.85560 0.00002 -0.00669 -0.00039 -0.00709 1.84850 D22 2.55454 -0.00003 0.00772 0.00103 0.00876 2.56330 D23 0.42453 0.00003 0.00751 0.00106 0.00858 0.43312 D24 -1.63879 -0.00001 0.00785 0.00140 0.00926 -1.62953 D25 1.17140 -0.00001 0.00132 -0.00210 -0.00077 1.17063 D26 -0.96195 -0.00007 0.00087 -0.00145 -0.00059 -0.96254 D27 -3.03811 -0.00006 0.00110 -0.00195 -0.00086 -3.03897 D28 -1.83270 0.00005 -0.00277 -0.00036 -0.00312 -1.83582 D29 2.31713 -0.00001 -0.00323 0.00029 -0.00295 2.31419 D30 0.24097 -0.00000 -0.00300 -0.00021 -0.00321 0.23776 D31 0.11236 0.00004 -0.00203 0.00184 -0.00021 0.11215 D32 -3.04685 0.00004 -0.00133 0.00033 -0.00101 -3.04786 D33 3.11529 -0.00002 0.00207 0.00010 0.00217 3.11746 D34 -0.04392 -0.00003 0.00278 -0.00141 0.00137 -0.04255 D35 3.04664 -0.00001 0.00261 -0.00104 0.00154 3.04818 D36 -0.10251 -0.00003 0.00269 -0.00111 0.00156 -0.10094 D37 0.04587 0.00001 -0.00168 0.00075 -0.00093 0.04495 D38 -3.10328 -0.00000 -0.00159 0.00068 -0.00090 -3.10418 D39 -3.13391 -0.00000 -0.00204 -0.00109 -0.00314 -3.13705 D40 0.02532 0.00001 -0.00275 0.00042 -0.00233 0.02298 D41 -0.01287 0.00005 0.00030 0.00073 0.00103 -0.01184 D42 -3.13683 0.00006 -0.00041 0.00224 0.00184 -3.13499 D43 3.13582 -0.00002 0.00168 -0.00089 0.00079 3.13661 D44 -0.00470 0.00003 0.00132 0.00115 0.00247 -0.00223 D45 0.01498 -0.00007 -0.00069 -0.00274 -0.00343 0.01155 D46 -3.12554 -0.00003 -0.00105 -0.00069 -0.00174 -3.12728 D47 1.19410 -0.00003 0.00053 -0.00203 -0.00151 1.19259 D48 -3.02650 0.00002 0.00044 -0.00222 -0.00177 -3.02827 D49 -0.89895 -0.00002 -0.00001 -0.00213 -0.00214 -0.90109 D50 -3.00430 -0.00001 0.00036 -0.00192 -0.00157 -3.00587 D51 -0.94172 0.00003 0.00027 -0.00211 -0.00183 -0.94355 D52 1.18583 0.00000 -0.00018 -0.00202 -0.00220 1.18363 D53 -0.89656 -0.00003 0.00008 -0.00181 -0.00174 -0.89830 D54 1.16602 0.00002 -0.00001 -0.00200 -0.00200 1.16402 D55 -2.98961 -0.00001 -0.00046 -0.00191 -0.00237 -2.99198 D56 1.92844 0.00008 0.00363 -0.00079 0.00285 1.93128 D57 -0.10843 -0.00000 0.00276 0.00018 0.00293 -0.10551 D58 -2.23470 -0.00004 0.00375 -0.00116 0.00258 -2.23212 D59 -2.21483 0.00009 0.00380 -0.00149 0.00231 -2.21253 D60 2.03148 0.00000 0.00292 -0.00053 0.00239 2.03387 D61 -0.09479 -0.00003 0.00392 -0.00187 0.00204 -0.09274 D62 -0.15735 0.00004 0.00362 -0.00109 0.00252 -0.15483 D63 -2.19423 -0.00005 0.00275 -0.00013 0.00261 -2.19162 D64 1.96269 -0.00008 0.00374 -0.00147 0.00226 1.96495 D65 -2.61069 -0.00006 -0.00617 -0.00037 -0.00654 -2.61723 D66 -0.46628 -0.00002 -0.00565 -0.00084 -0.00649 -0.47277 D67 1.57807 0.00002 -0.00545 -0.00035 -0.00579 1.57228 D68 1.57722 -0.00005 -0.00652 -0.00038 -0.00690 1.57032 D69 -2.56156 -0.00002 -0.00600 -0.00085 -0.00685 -2.56841 D70 -0.51721 0.00003 -0.00579 -0.00036 -0.00615 -0.52336 D71 -0.54738 -0.00003 -0.00607 -0.00072 -0.00678 -0.55416 D72 1.59703 -0.00000 -0.00555 -0.00119 -0.00673 1.59030 D73 -2.64181 0.00004 -0.00534 -0.00070 -0.00603 -2.64784 D74 0.50073 0.00001 -0.00017 0.00207 0.00191 0.50264 D75 -1.64839 0.00013 0.00110 0.00188 0.00298 -1.64541 D76 2.57919 0.00003 0.00020 0.00143 0.00162 2.58082 D77 2.48992 -0.00012 0.00033 0.00059 0.00093 2.49084 D78 0.34080 0.00001 0.00160 0.00040 0.00200 0.34280 D79 -1.71481 -0.00010 0.00070 -0.00006 0.00065 -1.71416 D80 -1.66798 -0.00004 -0.00028 0.00159 0.00132 -1.66667 D81 2.46608 0.00009 0.00098 0.00140 0.00239 2.46847 D82 0.41048 -0.00001 0.00009 0.00095 0.00103 0.41151 D83 -3.13840 0.00001 -0.00025 0.00038 0.00014 -3.13826 D84 -0.00794 0.00005 0.00026 0.00133 0.00159 -0.00635 D85 0.00204 -0.00004 0.00013 -0.00182 -0.00168 0.00036 D86 3.13250 -0.00000 0.00065 -0.00088 -0.00023 3.13227 D87 -0.02284 0.00002 0.00010 0.00101 0.00111 -0.02174 D88 3.13026 -0.00002 -0.00043 0.00003 -0.00040 3.12986 D89 3.12685 0.00004 0.00001 0.00108 0.00108 3.12793 D90 -0.00323 0.00000 -0.00052 0.00010 -0.00043 -0.00366 Item Value Threshold Converged? Maximum Force 0.000596 0.002500 YES RMS Force 0.000107 0.001667 YES Maximum Displacement 0.044266 0.010000 NO RMS Displacement 0.008489 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609564 0.000000 3 O 1.607445 2.460599 0.000000 4 O 1.624577 2.502672 2.586560 0.000000 5 O 7.079487 5.525300 7.827090 7.576473 0.000000 6 O 5.711655 4.471230 6.844974 6.299041 2.684977 7 O 4.437120 2.890790 5.033349 4.686414 3.269741 8 O 1.474143 2.663185 2.586767 2.599331 7.667100 9 O 5.975607 4.851296 6.985781 5.477122 4.290223 10 O 9.130870 8.134015 9.551084 8.312456 7.409119 11 N 6.489282 5.076512 7.064172 6.311111 3.530092 12 N 7.363448 6.280042 8.037011 6.661211 5.569580 13 C 2.638280 1.443627 3.843653 3.066716 4.635001 14 C 5.828677 4.279188 6.440336 5.998085 2.380834 15 C 3.923053 2.402933 4.818145 4.444312 3.178029 16 C 6.285210 4.778675 7.162041 6.533830 1.428675 17 C 5.163595 3.792733 6.250588 5.507212 2.445924 18 C 6.449637 5.230177 7.225174 5.970688 4.332440 19 C 8.238345 7.128058 8.690673 7.568552 6.224684 20 C 7.370033 5.978678 7.699484 7.183994 4.350864 21 C 8.182495 6.922177 8.471267 7.770534 5.603178 22 H 2.154557 3.302730 3.145161 0.971560 8.314954 23 H 2.168950 2.485198 0.971814 2.824070 7.547020 24 H 7.614184 6.121482 8.479245 8.114848 0.970997 25 H 5.955939 4.628754 6.914957 6.720144 2.318288 26 H 7.594266 6.661472 8.371281 6.718691 6.268161 27 H 2.834667 2.084178 4.230293 3.429990 4.959063 28 H 2.954614 2.082559 4.211865 2.762070 5.029649 29 H 6.409790 4.820395 6.819066 6.741025 2.308744 30 H 4.083865 2.579431 4.779339 4.954029 3.188237 31 H 7.023339 5.591945 7.987195 7.074846 2.085816 32 H 5.194819 4.021084 6.446942 5.259735 3.316949 33 H 7.573119 6.114280 7.759750 7.595607 4.175793 34 H 8.983040 7.736937 9.125474 8.596929 6.357330 6 7 8 9 10 6 O 0.000000 7 O 3.597484 0.000000 8 O 5.864395 5.461809 0.000000 9 O 4.338421 3.007029 6.845947 0.000000 10 O 8.589828 6.048851 10.378696 4.572652 0.000000 11 N 4.819749 2.343003 7.582343 2.305922 4.059564 12 N 6.390670 4.162583 8.485484 2.286925 2.287011 13 C 3.296306 2.405112 3.304818 3.786044 7.652674 14 C 3.635021 1.414292 6.788126 2.780461 5.520281 15 C 2.474294 1.430653 4.620882 3.447712 7.235974 16 C 2.474539 2.398205 6.965697 2.878998 6.402991 17 C 1.412356 2.382007 5.640465 3.038097 7.242748 18 C 5.027272 2.957762 7.490802 1.221848 3.592036 19 C 7.450733 4.885118 9.469081 3.620340 1.218509 20 C 6.042191 3.302721 8.575242 3.549380 3.576424 21 C 7.215946 4.442835 9.450335 4.070696 2.395357 22 H 6.816146 5.553295 2.608072 6.075842 8.977926 23 H 6.891788 4.602595 3.409362 6.658355 8.863249 24 H 2.536368 4.067412 8.059000 4.680129 7.995322 25 H 0.972695 3.652864 6.140839 4.918361 8.911076 26 H 6.789617 4.836859 8.653051 2.476179 2.483431 27 H 3.032903 3.343731 2.973478 4.417950 8.566821 28 H 3.827538 2.594108 3.741474 3.105985 6.940627 29 H 4.157006 2.071519 7.385115 3.828852 5.925985 30 H 2.568405 2.076621 4.650769 4.497804 8.092485 31 H 3.052149 3.202592 7.693598 2.559748 5.994280 32 H 2.017361 2.891769 5.629522 2.493273 6.995879 33 H 6.144030 3.436266 8.768182 4.384475 4.508877 34 H 8.151868 5.300927 10.296499 5.152238 2.702084 11 12 13 14 15 11 N 0.000000 12 N 2.335219 0.000000 13 C 4.419151 5.576465 0.000000 14 C 1.465003 3.685021 3.588502 0.000000 15 C 3.495704 5.163059 1.512164 2.340093 0.000000 16 C 2.549362 4.376192 3.729400 1.544013 2.423219 17 C 3.514507 5.042129 2.544278 2.444603 1.544546 18 C 1.401754 1.379812 4.398474 2.464584 3.847669 19 C 2.843969 1.413809 6.612251 4.304824 6.087092 20 C 1.383005 2.678646 5.557332 2.467822 4.618100 21 C 2.406676 2.387532 6.533856 3.728694 5.771150 22 H 7.130467 7.325732 3.730281 6.833331 5.190214 23 H 6.500254 7.482754 3.880960 5.975183 4.658989 24 H 4.264859 6.107619 5.105134 3.222694 3.749620 25 H 4.968019 6.799322 3.673558 3.631307 2.619025 26 H 3.242096 1.014304 5.894450 4.483224 5.681635 27 H 5.295686 6.413266 1.095890 4.375251 2.138391 28 H 4.145320 4.863592 1.094411 3.664400 2.145938 29 H 2.052885 4.387528 4.344564 1.096063 2.984848 30 H 4.215147 6.106662 2.143623 2.875816 1.101383 31 H 2.614987 3.977271 4.431370 2.203168 3.319695 32 H 3.697711 4.719759 2.613561 3.003719 2.181979 33 H 2.082249 3.760458 5.824673 2.585870 4.733783 34 H 3.388263 3.377622 7.464769 4.592468 6.671749 16 17 18 19 20 16 C 0.000000 17 C 1.549953 0.000000 18 C 3.061295 3.669597 0.000000 19 C 5.228801 6.104370 2.518620 0.000000 20 C 3.691427 4.796304 2.422563 2.430817 0.000000 21 C 4.859459 5.920381 2.848871 1.456038 1.349160 22 H 7.250267 6.125066 6.675059 8.292295 8.050928 23 H 6.874845 6.150651 6.743585 8.016641 7.004990 24 H 1.944001 2.697993 4.881487 6.845929 5.145557 25 H 2.591707 1.926042 5.426648 7.731096 6.057213 26 H 4.992819 5.474890 2.029435 2.072215 3.692838 27 H 4.171363 2.730304 5.202291 7.534322 6.504084 28 H 3.880801 2.841102 3.810459 5.983911 5.317930 29 H 2.146841 3.206437 3.335258 4.717955 2.472544 30 H 2.922009 2.175526 4.796104 6.915846 5.177224 31 H 1.092936 2.209458 2.790138 4.895048 3.755622 32 H 2.174453 1.090247 3.426286 5.943570 5.068806 33 H 3.852461 5.023957 3.363375 3.433760 1.084611 34 H 5.766592 6.889078 3.930415 2.187525 2.125695 21 22 23 24 25 21 C 0.000000 22 H 8.597022 0.000000 23 H 7.730557 3.563222 0.000000 24 H 6.333284 8.785715 8.277385 0.000000 25 H 7.314090 7.304830 6.921076 2.235799 0.000000 26 H 3.308041 7.275411 7.881181 6.715556 7.311708 27 H 7.505304 3.863838 4.492315 5.251136 3.504593 28 H 6.123376 3.387853 4.176713 5.490009 4.365613 29 H 3.821448 7.621048 6.289759 3.261644 3.899625 30 H 6.419156 5.700889 4.662983 3.762758 2.334101 31 H 4.728347 7.735563 7.695804 2.260556 3.357268 32 H 6.023967 5.772025 6.394573 3.438774 2.811376 33 H 2.132024 8.507477 7.037156 5.039915 5.985524 34 H 1.081592 9.443842 8.323362 7.108521 8.174611 26 27 28 29 30 26 H 0.000000 27 H 6.650657 0.000000 28 H 5.048344 1.795376 0.000000 29 H 5.283815 5.117702 4.582496 0.000000 30 H 6.697143 2.515513 3.049624 3.159706 0.000000 31 H 4.492375 4.828903 4.359045 2.857390 3.954644 32 H 4.961817 2.709818 2.530537 3.949269 3.042417 33 H 4.774139 6.761314 5.778341 2.117193 5.070206 34 H 4.220460 8.462100 7.099511 4.486903 7.230527 31 32 33 34 31 H 0.000000 32 H 2.368236 0.000000 33 H 4.115926 5.503755 0.000000 34 H 5.669844 7.059401 2.489656 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.979346 -1.089342 0.086168 2 8 0 -2.672985 -0.262985 0.534778 3 8 0 -4.334335 -1.815025 1.475861 4 8 0 -3.325834 -2.228789 -0.869776 5 8 0 1.396644 3.467531 0.759047 6 8 0 -0.735402 3.512951 -0.872337 7 8 0 0.108469 0.463304 0.839221 8 8 0 -5.113451 -0.373387 -0.525644 9 8 0 1.620176 -0.032072 -1.712558 10 8 0 4.949138 -2.914976 -0.481291 11 7 0 2.390390 0.093667 0.457290 12 7 0 3.287250 -1.449706 -1.048329 13 6 0 -1.917175 0.463868 -0.457439 14 6 0 1.377393 1.087579 0.820899 15 6 0 -0.879909 1.310330 0.245568 16 6 0 1.292956 2.327334 -0.095535 17 6 0 -0.123534 2.249177 -0.719877 18 6 0 2.370508 -0.439980 -0.838759 19 6 0 4.203763 -2.016186 -0.132928 20 6 0 3.237250 -0.418456 1.423344 21 6 0 4.122308 -1.409181 1.188040 22 1 0 -3.949587 -2.456076 -1.579145 23 1 0 -3.538469 -2.117970 1.944095 24 1 0 1.453111 4.245017 0.180114 25 1 0 -0.751990 3.915856 0.012834 26 1 0 3.288524 -1.841622 -1.983858 27 1 0 -2.589639 1.117699 -1.024248 28 1 0 -1.423611 -0.243293 -1.131274 29 1 0 1.650373 1.434855 1.824012 30 1 0 -1.370986 1.908070 1.029530 31 1 0 2.080204 2.334975 -0.853619 32 1 0 -0.061987 1.808236 -1.715076 33 1 0 3.142073 0.046605 2.398557 34 1 0 4.777974 -1.779279 1.964552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3908344 0.1550501 0.1250587 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.0980707183 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73198202 A.U. after 10 cycles Convg = 0.6379D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000697270 RMS 0.000084774 Step number 30 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.64D+00 RLast= 5.66D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00092 0.00200 0.00294 0.00387 0.00566 Eigenvalues --- 0.01310 0.01708 0.01991 0.02466 0.02616 Eigenvalues --- 0.02641 0.02673 0.02774 0.02795 0.02862 Eigenvalues --- 0.03083 0.03298 0.03650 0.04071 0.04392 Eigenvalues --- 0.04731 0.05005 0.05293 0.05470 0.05475 Eigenvalues --- 0.05846 0.05994 0.06076 0.06232 0.06536 Eigenvalues --- 0.07370 0.07841 0.08837 0.11531 0.11828 Eigenvalues --- 0.13767 0.14166 0.14397 0.14677 0.15245 Eigenvalues --- 0.15651 0.15952 0.16003 0.16065 0.16281 Eigenvalues --- 0.16875 0.17337 0.18562 0.19465 0.19747 Eigenvalues --- 0.20818 0.21453 0.22007 0.22104 0.22321 Eigenvalues --- 0.22924 0.23233 0.24617 0.25022 0.25331 Eigenvalues --- 0.25961 0.27870 0.28534 0.31139 0.33680 Eigenvalues --- 0.33952 0.34092 0.34248 0.34298 0.35076 Eigenvalues --- 0.37231 0.37442 0.39007 0.41190 0.44034 Eigenvalues --- 0.44926 0.46381 0.48420 0.48618 0.49280 Eigenvalues --- 0.51107 0.51661 0.52119 0.53019 0.56611 Eigenvalues --- 0.59980 0.61052 0.61131 0.66649 0.76573 Eigenvalues --- 0.77271 0.92141 0.94045 0.95999 0.99276 Eigenvalues --- 1.021781000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.448 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 1.24483 0.14107 -0.38773 -0.15859 0.10150 DIIS coeff's: -0.01650 0.10428 -0.02886 Cosine: 0.740 > 0.500 Length: 1.193 GDIIS step was calculated using 8 of the last 30 vectors. Iteration 1 RMS(Cart)= 0.00840622 RMS(Int)= 0.00003678 Iteration 2 RMS(Cart)= 0.00005495 RMS(Int)= 0.00000858 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000858 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04163 -0.00070 0.00065 -0.00080 -0.00015 3.04148 R2 3.03763 -0.00004 0.00060 -0.00009 0.00051 3.03814 R3 3.07000 0.00067 -0.00013 0.00049 0.00037 3.07037 R4 2.78573 -0.00005 -0.00032 0.00004 -0.00028 2.78545 R5 2.72806 0.00016 0.00017 0.00018 0.00036 2.72842 R6 1.83646 -0.00004 -0.00029 0.00010 -0.00019 1.83628 R7 1.83598 0.00002 -0.00025 0.00012 -0.00014 1.83585 R8 2.69980 0.00023 -0.00041 0.00035 -0.00006 2.69974 R9 1.83492 0.00001 0.00032 0.00000 0.00032 1.83524 R10 2.66897 -0.00006 0.00044 -0.00002 0.00042 2.66939 R11 1.83813 0.00006 -0.00022 0.00002 -0.00021 1.83792 R12 2.67263 -0.00001 0.00056 -0.00007 0.00050 2.67312 R13 2.70354 -0.00002 -0.00025 -0.00025 -0.00051 2.70304 R14 2.30896 -0.00004 -0.00005 -0.00011 -0.00016 2.30880 R15 2.30265 0.00001 0.00015 -0.00001 0.00014 2.30278 R16 2.76845 0.00004 -0.00044 0.00015 -0.00029 2.76816 R17 2.64893 0.00021 0.00032 0.00033 0.00064 2.64958 R18 2.61350 -0.00004 0.00002 -0.00009 -0.00007 2.61343 R19 2.60747 -0.00017 -0.00035 -0.00008 -0.00043 2.60703 R20 2.67171 0.00009 -0.00026 0.00018 -0.00008 2.67164 R21 1.91676 0.00000 -0.00006 0.00003 -0.00003 1.91673 R22 2.85758 -0.00003 -0.00011 -0.00009 -0.00020 2.85738 R23 2.07093 -0.00001 -0.00005 -0.00006 -0.00011 2.07082 R24 2.06814 -0.00002 0.00006 -0.00002 0.00004 2.06818 R25 2.91776 -0.00004 -0.00020 0.00021 0.00002 2.91778 R26 2.07126 -0.00001 0.00007 -0.00004 0.00003 2.07129 R27 2.91877 0.00005 -0.00086 0.00038 -0.00049 2.91828 R28 2.08131 0.00000 0.00017 0.00003 0.00021 2.08152 R29 2.92899 0.00005 0.00003 -0.00013 -0.00010 2.92889 R30 2.06535 -0.00005 -0.00002 0.00005 0.00003 2.06538 R31 2.06027 0.00002 -0.00004 0.00002 -0.00002 2.06024 R32 2.75151 -0.00014 -0.00067 -0.00004 -0.00071 2.75081 R33 2.54954 0.00003 0.00008 0.00004 0.00012 2.54966 R34 2.04962 -0.00000 -0.00012 0.00004 -0.00009 2.04953 R35 2.04391 0.00000 -0.00005 0.00002 -0.00003 2.04388 A1 1.74168 0.00004 0.00002 0.00037 0.00039 1.74208 A2 1.76971 -0.00003 -0.00030 -0.00032 -0.00062 1.76909 A3 2.08373 0.00004 -0.00028 0.00017 -0.00011 2.08362 A4 1.85554 -0.00000 0.00003 0.00009 0.00013 1.85567 A5 1.99124 -0.00001 0.00029 -0.00030 -0.00001 1.99123 A6 1.98877 -0.00003 0.00019 0.00002 0.00021 1.98898 A7 2.08502 -0.00000 -0.00124 0.00006 -0.00118 2.08384 A8 1.95673 -0.00001 -0.00083 0.00027 -0.00055 1.95617 A9 1.91288 -0.00005 -0.00010 -0.00018 -0.00029 1.91259 A10 1.86148 0.00002 -0.00042 0.00010 -0.00032 1.86117 A11 1.85437 -0.00004 0.00111 -0.00046 0.00065 1.85502 A12 1.93172 -0.00000 -0.00141 0.00015 -0.00131 1.93041 A13 2.06912 -0.00001 0.00052 -0.00051 0.00005 2.06917 A14 2.09585 0.00001 -0.00026 0.00027 0.00004 2.09589 A15 2.11012 -0.00001 -0.00013 0.00003 -0.00009 2.11003 A16 2.24666 0.00002 0.00019 -0.00001 0.00018 2.24684 A17 2.00830 0.00002 0.00006 0.00016 0.00021 2.00851 A18 2.02813 -0.00004 -0.00021 -0.00014 -0.00036 2.02777 A19 1.89804 0.00003 0.00019 0.00004 0.00023 1.89827 A20 1.91199 -0.00003 -0.00016 -0.00030 -0.00046 1.91154 A21 1.91130 -0.00001 0.00017 -0.00005 0.00013 1.91142 A22 1.90434 0.00001 -0.00008 0.00017 0.00009 1.90443 A23 1.91621 -0.00001 -0.00012 -0.00002 -0.00013 1.91608 A24 1.92175 0.00000 -0.00000 0.00015 0.00015 1.92190 A25 1.90090 -0.00000 -0.00045 -0.00010 -0.00055 1.90035 A26 1.88920 0.00001 -0.00006 -0.00004 -0.00012 1.88908 A27 1.92992 0.00000 0.00032 -0.00004 0.00029 1.93021 A28 2.02111 -0.00003 0.00064 -0.00029 0.00036 2.02147 A29 1.84408 0.00000 -0.00013 0.00012 -0.00001 1.84407 A30 1.87803 0.00002 -0.00030 0.00036 0.00006 1.87808 A31 1.91282 0.00000 0.00033 -0.00013 0.00021 1.91302 A32 1.85556 0.00001 -0.00039 0.00002 -0.00041 1.85515 A33 1.91133 -0.00000 0.00023 0.00026 0.00050 1.91183 A34 1.96662 -0.00003 0.00008 -0.00001 0.00009 1.96671 A35 1.90590 0.00002 -0.00003 0.00023 0.00019 1.90609 A36 1.91068 0.00000 -0.00020 -0.00037 -0.00057 1.91011 A37 1.85648 -0.00005 -0.00073 0.00045 -0.00028 1.85620 A38 1.92572 0.00006 0.00073 -0.00014 0.00059 1.92631 A39 1.93590 -0.00002 0.00001 -0.00038 -0.00038 1.93552 A40 1.82201 0.00001 -0.00033 0.00004 -0.00031 1.82170 A41 1.95834 0.00000 0.00023 -0.00014 0.00010 1.95844 A42 1.95976 -0.00001 0.00005 0.00021 0.00027 1.96003 A43 1.98146 0.00001 -0.00087 0.00013 -0.00072 1.98074 A44 1.97608 0.00000 0.00083 -0.00029 0.00056 1.97664 A45 1.86274 -0.00001 -0.00025 -0.00005 -0.00031 1.86243 A46 1.79918 -0.00004 -0.00053 -0.00001 -0.00058 1.79860 A47 1.93091 0.00001 0.00077 -0.00006 0.00071 1.93162 A48 1.91399 0.00004 0.00010 0.00030 0.00041 1.91440 A49 2.14460 -0.00001 0.00008 -0.00012 -0.00003 2.14457 A50 2.14562 0.00005 0.00007 0.00019 0.00026 2.14588 A51 1.99281 -0.00004 -0.00014 -0.00007 -0.00021 1.99260 A52 2.10248 -0.00006 -0.00023 -0.00007 -0.00030 2.10218 A53 2.21567 0.00003 0.00011 0.00004 0.00015 2.21581 A54 1.96504 0.00003 0.00012 0.00003 0.00016 1.96519 A55 2.15530 -0.00001 0.00002 -0.00000 0.00001 2.15531 A56 1.99935 0.00001 -0.00003 0.00002 -0.00000 1.99935 A57 2.12851 0.00000 0.00001 -0.00002 -0.00001 2.12850 A58 2.09562 0.00001 -0.00003 0.00001 -0.00001 2.09560 A59 2.06550 0.00002 0.00037 0.00003 0.00040 2.06590 A60 2.12202 -0.00003 -0.00034 -0.00004 -0.00038 2.12164 D1 3.03898 0.00005 0.00437 0.00334 0.00771 3.04669 D2 1.13655 0.00005 0.00440 0.00323 0.00763 1.14418 D3 -1.06377 0.00009 0.00459 0.00335 0.00795 -1.05582 D4 -0.69202 -0.00004 -0.00132 -0.00209 -0.00342 -0.69544 D5 1.14123 -0.00006 -0.00163 -0.00229 -0.00391 1.13732 D6 -2.93495 -0.00010 -0.00116 -0.00239 -0.00355 -2.93850 D7 -2.57342 -0.00014 -0.00633 -0.00559 -0.01192 -2.58534 D8 1.89685 -0.00017 -0.00626 -0.00591 -0.01216 1.88469 D9 -0.31165 -0.00013 -0.00679 -0.00560 -0.01239 -0.32404 D10 2.99473 0.00001 0.00683 0.00248 0.00931 3.00403 D11 0.91479 -0.00000 0.00690 0.00243 0.00933 0.92412 D12 -1.19452 0.00002 0.00690 0.00246 0.00936 -1.18516 D13 3.02389 0.00002 0.00934 0.00075 0.01010 3.03399 D14 -1.29313 0.00004 0.00892 0.00096 0.00987 -1.28325 D15 0.88984 0.00006 0.00952 0.00086 0.01038 0.90022 D16 1.05116 0.00000 -0.00690 0.00029 -0.00662 1.04454 D17 -0.99259 0.00005 -0.00620 0.00043 -0.00576 -0.99835 D18 -3.10006 0.00001 -0.00666 0.00026 -0.00640 -3.10646 D19 -2.41566 0.00002 -0.00627 0.00058 -0.00568 -2.42134 D20 -0.20464 -0.00001 -0.00581 0.00013 -0.00568 -0.21032 D21 1.84850 0.00002 -0.00603 0.00051 -0.00552 1.84299 D22 2.56330 -0.00001 0.00679 -0.00035 0.00643 2.56973 D23 0.43312 0.00002 0.00675 -0.00027 0.00646 0.43957 D24 -1.62953 0.00001 0.00709 0.00001 0.00710 -1.62242 D25 1.17063 -0.00001 0.00046 -0.00074 -0.00028 1.17035 D26 -0.96254 -0.00001 0.00044 -0.00040 0.00005 -0.96249 D27 -3.03897 -0.00001 0.00054 -0.00077 -0.00023 -3.03919 D28 -1.83582 0.00004 -0.00124 0.00101 -0.00024 -1.83606 D29 2.31419 0.00004 -0.00126 0.00135 0.00010 2.31428 D30 0.23776 0.00004 -0.00116 0.00098 -0.00018 0.23758 D31 0.11215 0.00002 -0.00098 0.00157 0.00059 0.11274 D32 -3.04786 0.00005 -0.00001 0.00140 0.00138 -3.04648 D33 3.11746 -0.00003 0.00072 -0.00017 0.00055 3.11802 D34 -0.04255 0.00000 0.00169 -0.00034 0.00135 -0.04120 D35 3.04818 -0.00005 0.00087 -0.00141 -0.00055 3.04763 D36 -0.10094 -0.00006 0.00078 -0.00156 -0.00079 -0.10173 D37 0.04495 0.00001 -0.00094 0.00042 -0.00052 0.04443 D38 -3.10418 -0.00001 -0.00102 0.00026 -0.00076 -3.10493 D39 -3.13705 0.00003 -0.00096 -0.00003 -0.00100 -3.13804 D40 0.02298 -0.00000 -0.00193 0.00014 -0.00179 0.02119 D41 -0.01184 0.00006 0.00128 0.00141 0.00268 -0.00915 D42 -3.13499 0.00003 0.00031 0.00158 0.00189 -3.13310 D43 3.13661 0.00003 0.00110 0.00090 0.00200 3.13860 D44 -0.00223 -0.00001 0.00120 -0.00001 0.00119 -0.00104 D45 0.01155 -0.00000 -0.00117 -0.00055 -0.00172 0.00983 D46 -3.12728 -0.00004 -0.00107 -0.00146 -0.00253 -3.12981 D47 1.19259 0.00002 0.00037 0.00346 0.00384 1.19644 D48 -3.02827 0.00002 0.00014 0.00340 0.00352 -3.02475 D49 -0.90109 0.00001 -0.00009 0.00308 0.00299 -0.89810 D50 -3.00587 0.00001 0.00024 0.00322 0.00348 -3.00240 D51 -0.94355 0.00001 0.00001 0.00316 0.00316 -0.94040 D52 1.18363 -0.00000 -0.00022 0.00284 0.00262 1.18625 D53 -0.89830 0.00002 0.00011 0.00350 0.00363 -0.89467 D54 1.16402 0.00002 -0.00012 0.00344 0.00331 1.16733 D55 -2.99198 0.00001 -0.00035 0.00312 0.00278 -2.98920 D56 1.93128 0.00004 0.00299 0.00007 0.00306 1.93434 D57 -0.10551 -0.00001 0.00263 0.00001 0.00265 -0.10286 D58 -2.23212 -0.00001 0.00266 -0.00019 0.00247 -2.22965 D59 -2.21253 0.00003 0.00280 -0.00030 0.00250 -2.21003 D60 2.03387 -0.00002 0.00244 -0.00035 0.00209 2.03596 D61 -0.09274 -0.00002 0.00246 -0.00056 0.00191 -0.09084 D62 -0.15483 0.00003 0.00282 -0.00007 0.00275 -0.15208 D63 -2.19162 -0.00002 0.00246 -0.00012 0.00234 -2.18928 D64 1.96495 -0.00003 0.00248 -0.00033 0.00216 1.96711 D65 -2.61723 0.00001 -0.00505 0.00058 -0.00446 -2.62169 D66 -0.47277 -0.00001 -0.00486 0.00029 -0.00457 -0.47734 D67 1.57228 0.00001 -0.00469 0.00060 -0.00408 1.56819 D68 1.57032 0.00001 -0.00524 0.00074 -0.00450 1.56582 D69 -2.56841 -0.00000 -0.00505 0.00044 -0.00461 -2.57301 D70 -0.52336 0.00002 -0.00488 0.00076 -0.00412 -0.52748 D71 -0.55416 0.00001 -0.00511 0.00071 -0.00440 -0.55856 D72 1.59030 -0.00001 -0.00492 0.00042 -0.00451 1.58580 D73 -2.64784 0.00002 -0.00475 0.00073 -0.00402 -2.65186 D74 0.50264 0.00002 0.00102 -0.00071 0.00031 0.50295 D75 -1.64541 0.00003 0.00196 -0.00069 0.00127 -1.64414 D76 2.58082 0.00003 0.00132 -0.00075 0.00057 2.58139 D77 2.49084 -0.00001 0.00033 -0.00023 0.00009 2.49094 D78 0.34280 0.00000 0.00127 -0.00021 0.00105 0.34385 D79 -1.71416 0.00000 0.00062 -0.00027 0.00035 -1.71381 D80 -1.66667 0.00000 0.00042 -0.00025 0.00016 -1.66650 D81 2.46847 0.00001 0.00136 -0.00024 0.00112 2.46959 D82 0.41151 0.00001 0.00072 -0.00030 0.00042 0.41193 D83 -3.13826 -0.00002 -0.00009 -0.00092 -0.00101 -3.13927 D84 -0.00635 -0.00002 0.00059 -0.00080 -0.00021 -0.00656 D85 0.00036 0.00002 -0.00020 0.00005 -0.00014 0.00022 D86 3.13227 0.00002 0.00048 0.00018 0.00066 3.13293 D87 -0.02174 -0.00002 0.00013 -0.00026 -0.00013 -0.02187 D88 3.12986 -0.00002 -0.00057 -0.00040 -0.00096 3.12890 D89 3.12793 -0.00001 0.00022 -0.00009 0.00013 3.12805 D90 -0.00366 -0.00001 -0.00048 -0.00023 -0.00071 -0.00437 Item Value Threshold Converged? Maximum Force 0.000697 0.002500 YES RMS Force 0.000085 0.001667 YES Maximum Displacement 0.048531 0.010000 NO RMS Displacement 0.008407 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.609484 0.000000 3 O 1.607714 2.461151 0.000000 4 O 1.624770 2.502126 2.587052 0.000000 5 O 7.078384 5.523583 7.825459 7.572852 0.000000 6 O 5.709471 4.467316 6.839726 6.301811 2.686540 7 O 4.436333 2.893373 5.038666 4.675343 3.271232 8 O 1.473996 2.662903 2.586864 2.599555 7.668153 9 O 5.984675 4.864649 7.003566 5.483990 4.290077 10 O 9.138714 8.146578 9.573493 8.310305 7.407524 11 N 6.492408 5.083492 7.075831 6.305302 3.528908 12 N 7.370867 6.292295 8.056704 6.661397 5.568765 13 C 2.637466 1.443816 3.844361 3.069491 4.634037 14 C 5.828607 4.281507 6.445414 5.990277 2.380567 15 C 3.923357 2.403192 4.819079 4.441903 3.176904 16 C 6.285100 4.779578 7.164328 6.531475 1.428643 17 C 5.163216 3.792561 6.250844 5.508318 2.446360 18 C 6.456713 5.241852 7.242381 5.971503 4.331827 19 C 8.244645 7.139105 8.710126 7.564727 6.223241 20 C 7.372060 5.984501 7.710970 7.174290 4.349215 21 C 8.186191 6.930223 8.486606 7.761930 5.601595 22 H 2.154484 3.304864 3.140237 0.971489 8.318539 23 H 2.168755 2.486684 0.971716 2.822355 7.545670 24 H 7.607038 6.113716 8.470883 8.108951 0.971169 25 H 5.948625 4.619316 6.903095 6.716646 2.324348 26 H 7.605302 6.677035 8.395305 6.724937 6.267332 27 H 2.836872 2.083969 4.229580 3.442207 4.956383 28 H 2.949452 2.082830 4.213519 2.760465 5.031421 29 H 6.406897 4.818876 6.819854 6.729143 2.308178 30 H 4.086675 2.578618 4.778179 4.953185 3.183464 31 H 7.024251 5.594563 7.991857 7.074800 2.085540 32 H 5.195181 4.022958 6.449735 5.264184 3.317590 33 H 7.572965 6.117099 7.767313 7.582826 4.173855 34 H 8.986259 7.744257 9.140552 8.586569 6.355093 6 7 8 9 10 6 O 0.000000 7 O 3.597727 0.000000 8 O 5.861791 5.461762 0.000000 9 O 4.341520 3.006899 6.846857 0.000000 10 O 8.591801 6.047760 10.379530 4.572357 0.000000 11 N 4.820805 2.342629 7.582745 2.306134 4.059450 12 N 6.393122 4.161189 8.485481 2.286808 2.286841 13 C 3.293180 2.404984 3.300059 3.797558 7.661778 14 C 3.635272 1.414557 6.788015 2.780725 5.519985 15 C 2.473674 1.430385 4.622227 3.452814 7.238029 16 C 2.475127 2.398320 6.964482 2.879360 6.403296 17 C 1.412578 2.381221 5.638157 3.041242 7.244502 18 C 5.029612 2.957315 7.491470 1.221764 3.591771 19 C 7.452546 4.883875 9.469459 3.620222 1.218581 20 C 6.042754 3.302436 8.575890 3.549480 3.576293 21 C 7.217038 4.442228 9.451054 4.070686 2.395164 22 H 6.828449 5.545539 2.609981 6.084419 8.971863 23 H 6.887850 4.609579 3.409350 6.681386 8.891687 24 H 2.530255 4.066189 8.052173 4.680927 7.998850 25 H 0.972586 3.653737 6.135586 4.922534 8.914398 26 H 6.792825 4.836253 8.654563 2.476344 2.482779 27 H 3.027649 3.343330 2.970665 4.428299 8.575351 28 H 3.826299 2.592460 3.727848 3.120636 6.952607 29 H 4.156330 2.071961 7.384784 3.829122 5.925727 30 H 2.568114 2.076828 4.659993 4.501461 8.091534 31 H 3.052850 3.201966 7.691073 2.558471 5.994924 32 H 2.017319 2.889503 5.624061 2.497136 6.998981 33 H 6.143785 3.436589 8.769113 4.384622 4.508696 34 H 8.152409 5.300456 10.297674 5.152219 2.702270 11 12 13 14 15 11 N 0.000000 12 N 2.335154 0.000000 13 C 4.424265 5.585869 0.000000 14 C 1.464847 3.684761 3.589708 0.000000 15 C 3.496415 5.165711 1.512058 2.339028 0.000000 16 C 2.549525 4.376790 3.730101 1.544021 2.422417 17 C 3.515347 5.044313 2.544048 2.444277 1.544287 18 C 1.402096 1.379583 4.407756 2.464775 3.850940 19 C 2.843806 1.413768 6.620325 4.304458 6.088681 20 C 1.382966 2.678467 5.561271 2.467679 4.617717 21 C 2.406702 2.387312 6.539488 3.728579 5.771510 22 H 7.126072 7.324363 3.738245 6.829223 5.193974 23 H 6.515513 7.508369 3.884226 5.982144 4.660529 24 H 4.266734 6.110697 5.098509 3.223006 3.743492 25 H 4.970731 6.803045 3.666103 3.633349 2.615890 26 H 3.242186 1.014287 5.906635 4.483273 5.685994 27 H 5.299411 6.421897 1.095831 4.375170 2.138319 28 H 4.152966 4.876045 1.094433 3.667378 2.145767 29 H 2.052758 4.387336 4.342819 1.096077 2.981588 30 H 4.212585 6.106855 2.143755 2.871743 1.101494 31 H 2.615372 3.977972 4.433561 2.203258 3.319426 32 H 3.699243 4.723125 2.615195 3.003474 2.182252 33 H 2.082178 3.760238 5.826250 2.585805 4.732119 34 H 3.388115 3.377536 7.469719 4.592151 6.671521 16 17 18 19 20 16 C 0.000000 17 C 1.549901 0.000000 18 C 3.061780 3.671841 0.000000 19 C 5.229178 6.105951 2.518489 0.000000 20 C 3.691571 4.796681 2.422766 2.430531 0.000000 21 C 4.859818 5.921293 2.848944 1.455664 1.349221 22 H 7.253957 6.133533 6.676315 8.285851 8.041337 23 H 6.879120 6.152928 6.765975 8.041640 7.019629 24 H 1.943879 2.693599 4.883471 6.849361 5.148206 25 H 2.595416 1.926602 5.430381 7.734291 6.059417 26 H 4.993394 5.477896 2.029351 2.071944 3.692666 27 H 4.170371 2.728822 5.210283 7.541616 6.506796 28 H 3.884071 2.842397 3.822686 5.994930 5.324514 29 H 2.146901 3.205261 3.335507 4.717601 2.472385 30 H 2.918464 2.174959 4.797043 6.914291 5.172864 31 H 1.092954 2.209616 2.790015 4.895925 3.756506 32 H 2.174699 1.090234 3.429298 5.946445 5.070129 33 H 3.852361 5.023577 3.363598 3.433404 1.084565 34 H 5.766570 6.889544 3.930477 2.187429 2.125513 21 22 23 24 25 21 C 0.000000 22 H 8.586711 0.000000 23 H 7.750047 3.556040 0.000000 24 H 6.336716 8.787797 8.270428 0.000000 25 H 7.316743 7.310665 6.909766 2.233774 0.000000 26 H 3.307634 7.279586 7.911740 6.718164 7.315987 27 H 7.509904 3.884174 4.493706 5.241429 3.494176 28 H 6.131798 3.389116 4.183571 5.487706 4.361262 29 H 3.821361 7.613020 6.290980 3.262537 3.900795 30 H 6.415698 5.707511 4.659298 3.752221 2.329111 31 H 4.729454 7.741209 7.703578 2.263414 3.361624 32 H 6.026028 5.783386 6.400899 3.436026 2.811659 33 H 2.132035 8.495475 7.046353 5.042085 5.986923 34 H 1.081575 9.431135 8.342088 7.111668 8.176666 26 27 28 29 30 26 H 0.000000 27 H 6.662329 0.000000 28 H 5.063696 1.795438 0.000000 29 H 5.283816 5.114736 4.583070 0.000000 30 H 6.699554 2.516720 3.049550 3.152010 0.000000 31 H 4.492384 4.829267 4.364365 2.858254 3.951771 32 H 4.966079 2.710515 2.533603 3.948571 3.043024 33 H 4.773944 6.761626 5.782497 2.117033 5.063984 34 H 4.220175 8.466029 7.107311 4.486492 7.226091 31 32 33 34 31 H 0.000000 32 H 2.368935 0.000000 33 H 4.116732 5.504271 0.000000 34 H 5.670688 7.061147 2.489326 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.981136 -1.090216 0.083837 2 8 0 -2.679179 -0.258828 0.535654 3 8 0 -4.348759 -1.802408 1.477529 4 8 0 -3.317759 -2.238622 -0.854765 5 8 0 1.394031 3.465093 0.762260 6 8 0 -0.738722 3.511260 -0.870752 7 8 0 0.108110 0.458052 0.833489 8 8 0 -5.109699 -0.380952 -0.545414 9 8 0 1.627339 -0.029578 -1.715159 10 8 0 4.956927 -2.909461 -0.479615 11 7 0 2.391457 0.093851 0.457200 12 7 0 3.293570 -1.446682 -1.048089 13 6 0 -1.921330 0.465730 -0.456961 14 6 0 1.375925 1.085292 0.819854 15 6 0 -0.880448 1.308200 0.245271 16 6 0 1.291101 2.326534 -0.094543 17 6 0 -0.125003 2.247981 -0.719580 18 6 0 2.375758 -0.437926 -0.840042 19 6 0 4.208908 -2.012746 -0.131318 20 6 0 3.236800 -0.418378 1.424471 21 6 0 4.123778 -1.407637 1.189876 22 1 0 -3.939218 -2.481076 -1.561019 23 1 0 -3.557086 -2.102939 1.954150 24 1 0 1.440908 4.244417 0.184656 25 1 0 -0.761394 3.911256 0.015483 26 1 0 3.299371 -1.836234 -1.984569 27 1 0 -2.592155 1.122044 -1.022725 28 1 0 -1.430805 -0.242883 -1.131525 29 1 0 1.645694 1.431272 1.824298 30 1 0 -1.368040 1.905394 1.031973 31 1 0 2.078870 2.336221 -0.852088 32 1 0 -0.063101 1.808384 -1.715337 33 1 0 3.138952 0.045413 2.399974 34 1 0 4.778620 -1.776983 1.967417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3912813 0.1548161 0.1249570 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.8406009556 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73198886 A.U. after 10 cycles Convg = 0.6037D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000676946 RMS 0.000079315 Step number 31 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.23D+00 RLast= 4.43D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00083 0.00234 0.00266 0.00384 0.00527 Eigenvalues --- 0.01312 0.01419 0.01870 0.02464 0.02579 Eigenvalues --- 0.02626 0.02675 0.02730 0.02792 0.02918 Eigenvalues --- 0.03027 0.03230 0.03684 0.04090 0.04393 Eigenvalues --- 0.04707 0.05021 0.05298 0.05470 0.05481 Eigenvalues --- 0.05842 0.06025 0.06070 0.06237 0.06552 Eigenvalues --- 0.07392 0.07859 0.08868 0.11532 0.11906 Eigenvalues --- 0.13773 0.14184 0.14251 0.14705 0.15261 Eigenvalues --- 0.15605 0.15962 0.16011 0.16080 0.16318 Eigenvalues --- 0.16879 0.17399 0.18562 0.19707 0.19776 Eigenvalues --- 0.20922 0.21457 0.22071 0.22096 0.22376 Eigenvalues --- 0.23078 0.23359 0.24622 0.24962 0.25300 Eigenvalues --- 0.25936 0.27921 0.28716 0.31156 0.33688 Eigenvalues --- 0.33954 0.34104 0.34245 0.34301 0.35090 Eigenvalues --- 0.37404 0.37505 0.39059 0.41155 0.42910 Eigenvalues --- 0.44888 0.46481 0.48425 0.48655 0.49557 Eigenvalues --- 0.51096 0.51836 0.52220 0.53406 0.56410 Eigenvalues --- 0.59693 0.61035 0.61166 0.66774 0.76848 Eigenvalues --- 0.77235 0.87906 0.94122 0.96032 0.99041 Eigenvalues --- 1.033161000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.376 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.89347 -0.67725 -0.61970 0.26045 0.36515 DIIS coeff's: -0.16211 0.02372 -0.13942 0.04930 0.00638 Cosine: 0.646 > 0.500 Length: 2.172 GDIIS step was calculated using 10 of the last 31 vectors. Iteration 1 RMS(Cart)= 0.00784385 RMS(Int)= 0.00003487 Iteration 2 RMS(Cart)= 0.00004553 RMS(Int)= 0.00001219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001219 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.04148 -0.00068 -0.00096 -0.00054 -0.00149 3.03999 R2 3.03814 -0.00015 0.00021 -0.00010 0.00011 3.03825 R3 3.07037 0.00057 0.00091 0.00029 0.00120 3.07157 R4 2.78545 0.00010 -0.00018 0.00010 -0.00008 2.78537 R5 2.72842 0.00012 0.00051 0.00010 0.00061 2.72903 R6 1.83628 0.00008 -0.00009 0.00009 -0.00000 1.83628 R7 1.83585 0.00011 -0.00003 0.00012 0.00008 1.83593 R8 2.69974 0.00018 0.00056 0.00016 0.00071 2.70046 R9 1.83524 -0.00009 -0.00001 -0.00013 -0.00015 1.83510 R10 2.66939 -0.00010 -0.00026 0.00003 -0.00023 2.66916 R11 1.83792 0.00013 0.00001 0.00018 0.00019 1.83811 R12 2.67312 -0.00002 0.00021 -0.00007 0.00013 2.67325 R13 2.70304 0.00001 -0.00023 0.00015 -0.00008 2.70296 R14 2.30880 0.00001 -0.00022 0.00005 -0.00016 2.30864 R15 2.30278 -0.00004 0.00009 -0.00006 0.00003 2.30281 R16 2.76816 -0.00001 0.00006 -0.00001 0.00005 2.76821 R17 2.64958 0.00007 0.00080 -0.00004 0.00076 2.65033 R18 2.61343 -0.00004 -0.00003 -0.00011 -0.00014 2.61329 R19 2.60703 -0.00002 -0.00042 0.00006 -0.00036 2.60668 R20 2.67164 0.00015 0.00010 0.00016 0.00026 2.67189 R21 1.91673 0.00002 0.00002 -0.00000 0.00001 1.91674 R22 2.85738 -0.00001 -0.00030 0.00011 -0.00019 2.85718 R23 2.07082 0.00000 -0.00014 0.00003 -0.00011 2.07071 R24 2.06818 -0.00002 0.00002 -0.00005 -0.00003 2.06814 R25 2.91778 -0.00002 0.00033 -0.00011 0.00020 2.91798 R26 2.07129 -0.00001 0.00003 -0.00002 0.00001 2.07129 R27 2.91828 0.00013 0.00002 0.00030 0.00035 2.91863 R28 2.08152 -0.00001 0.00005 -0.00005 0.00001 2.08153 R29 2.92889 0.00002 -0.00027 0.00021 -0.00006 2.92883 R30 2.06538 -0.00005 -0.00012 -0.00011 -0.00022 2.06516 R31 2.06024 0.00003 -0.00001 0.00008 0.00007 2.06031 R32 2.75081 0.00006 -0.00058 0.00019 -0.00040 2.75041 R33 2.54966 0.00001 0.00010 -0.00001 0.00009 2.54975 R34 2.04953 0.00003 -0.00003 0.00004 0.00001 2.04954 R35 2.04388 0.00001 0.00001 -0.00000 0.00000 2.04389 A1 1.74208 0.00005 0.00059 0.00032 0.00090 1.74298 A2 1.76909 -0.00006 -0.00051 -0.00053 -0.00104 1.76806 A3 2.08362 0.00005 0.00011 0.00021 0.00032 2.08394 A4 1.85567 0.00001 0.00006 -0.00001 0.00005 1.85572 A5 1.99123 -0.00005 -0.00017 -0.00036 -0.00053 1.99070 A6 1.98898 0.00001 -0.00004 0.00033 0.00029 1.98927 A7 2.08384 0.00010 -0.00054 0.00030 -0.00024 2.08360 A8 1.95617 0.00005 -0.00023 0.00035 0.00013 1.95630 A9 1.91259 -0.00001 -0.00070 0.00036 -0.00033 1.91226 A10 1.86117 -0.00002 0.00064 -0.00021 0.00042 1.86159 A11 1.85502 -0.00007 -0.00053 0.00002 -0.00052 1.85450 A12 1.93041 0.00005 -0.00102 0.00049 -0.00044 1.92996 A13 2.06917 -0.00011 -0.00006 -0.00015 -0.00022 2.06894 A14 2.09589 0.00006 -0.00013 -0.00003 -0.00019 2.09570 A15 2.11003 0.00005 -0.00018 0.00005 -0.00013 2.10990 A16 2.24684 -0.00002 0.00015 -0.00004 0.00012 2.24696 A17 2.00851 0.00002 0.00027 -0.00001 0.00026 2.00877 A18 2.02777 0.00000 -0.00040 0.00005 -0.00035 2.02742 A19 1.89827 -0.00001 0.00028 -0.00018 0.00010 1.89837 A20 1.91154 -0.00001 -0.00034 -0.00026 -0.00060 1.91094 A21 1.91142 -0.00000 -0.00019 0.00003 -0.00016 1.91127 A22 1.90443 0.00004 0.00002 0.00061 0.00063 1.90506 A23 1.91608 0.00000 0.00002 -0.00015 -0.00013 1.91595 A24 1.92190 -0.00001 0.00021 -0.00007 0.00015 1.92205 A25 1.90035 0.00003 -0.00039 0.00030 -0.00009 1.90026 A26 1.88908 0.00001 -0.00022 0.00006 -0.00014 1.88894 A27 1.93021 -0.00001 0.00024 -0.00009 0.00014 1.93035 A28 2.02147 -0.00008 0.00024 -0.00012 0.00010 2.02157 A29 1.84407 0.00004 0.00000 0.00005 0.00005 1.84412 A30 1.87808 0.00002 0.00015 -0.00020 -0.00005 1.87803 A31 1.91302 0.00005 0.00013 0.00014 0.00025 1.91327 A32 1.85515 -0.00006 -0.00062 0.00008 -0.00048 1.85467 A33 1.91183 -0.00001 0.00050 -0.00012 0.00036 1.91219 A34 1.96671 0.00001 0.00003 0.00003 0.00004 1.96675 A35 1.90609 -0.00002 0.00044 -0.00028 0.00018 1.90627 A36 1.91011 0.00003 -0.00050 0.00016 -0.00034 1.90977 A37 1.85620 0.00001 0.00045 0.00017 0.00062 1.85682 A38 1.92631 -0.00001 -0.00083 0.00012 -0.00072 1.92560 A39 1.93552 0.00001 -0.00026 0.00016 -0.00009 1.93543 A40 1.82170 0.00001 -0.00025 0.00013 -0.00009 1.82160 A41 1.95844 -0.00002 0.00029 -0.00034 -0.00005 1.95838 A42 1.96003 0.00000 0.00057 -0.00023 0.00033 1.96037 A43 1.98074 0.00008 -0.00001 0.00010 0.00006 1.98080 A44 1.97664 -0.00006 0.00010 -0.00003 0.00004 1.97668 A45 1.86243 0.00001 0.00015 0.00038 0.00054 1.86297 A46 1.79860 -0.00000 -0.00069 0.00027 -0.00036 1.79824 A47 1.93162 -0.00004 0.00019 -0.00054 -0.00036 1.93126 A48 1.91440 0.00002 0.00027 -0.00023 0.00003 1.91444 A49 2.14457 -0.00005 -0.00009 -0.00006 -0.00016 2.14441 A50 2.14588 0.00006 0.00027 0.00006 0.00033 2.14621 A51 1.99260 -0.00002 -0.00019 0.00001 -0.00017 1.99242 A52 2.10218 -0.00001 -0.00029 0.00004 -0.00025 2.10193 A53 2.21581 0.00002 0.00019 0.00001 0.00019 2.21601 A54 1.96519 -0.00001 0.00011 -0.00005 0.00006 1.96525 A55 2.15531 -0.00001 0.00005 0.00004 0.00009 2.15541 A56 1.99935 0.00001 -0.00004 0.00003 -0.00001 1.99933 A57 2.12850 -0.00000 -0.00001 -0.00007 -0.00009 2.12841 A58 2.09560 0.00000 0.00001 -0.00002 -0.00001 2.09560 A59 2.06590 -0.00001 0.00034 -0.00014 0.00019 2.06610 A60 2.12164 0.00001 -0.00034 0.00016 -0.00018 2.12146 D1 3.04669 0.00002 0.00563 0.00245 0.00808 3.05477 D2 1.14418 0.00002 0.00554 0.00250 0.00804 1.15222 D3 -1.05582 0.00003 0.00595 0.00237 0.00832 -1.04751 D4 -0.69544 -0.00003 -0.00442 -0.00213 -0.00655 -0.70199 D5 1.13732 -0.00008 -0.00475 -0.00259 -0.00734 1.12998 D6 -2.93850 -0.00010 -0.00487 -0.00242 -0.00729 -2.94578 D7 -2.58534 -0.00010 -0.00971 -0.00482 -0.01452 -2.59986 D8 1.88469 -0.00014 -0.01017 -0.00497 -0.01515 1.86954 D9 -0.32404 -0.00008 -0.00997 -0.00473 -0.01471 -0.33874 D10 3.00403 -0.00001 0.00591 0.00201 0.00792 3.01195 D11 0.92412 -0.00004 0.00592 0.00152 0.00745 0.93157 D12 -1.18516 -0.00002 0.00599 0.00174 0.00773 -1.17742 D13 3.03399 0.00000 -0.01411 -0.00001 -0.01412 3.01986 D14 -1.28325 0.00001 -0.01455 0.00029 -0.01425 -1.29750 D15 0.90022 0.00002 -0.01460 0.00020 -0.01440 0.88582 D16 1.04454 0.00002 0.00580 0.00220 0.00803 1.05256 D17 -0.99835 0.00001 0.00664 0.00180 0.00842 -0.98993 D18 -3.10646 0.00001 0.00614 0.00185 0.00799 -3.09847 D19 -2.42134 0.00007 -0.00409 0.00131 -0.00278 -2.42413 D20 -0.21032 -0.00001 -0.00420 0.00140 -0.00281 -0.21313 D21 1.84299 0.00001 -0.00401 0.00114 -0.00287 1.84012 D22 2.56973 -0.00000 0.00510 -0.00187 0.00324 2.57297 D23 0.43957 -0.00001 0.00536 -0.00204 0.00335 0.44292 D24 -1.62242 -0.00001 0.00603 -0.00220 0.00383 -1.61859 D25 1.17035 -0.00002 -0.00001 0.00024 0.00024 1.17059 D26 -0.96249 0.00001 0.00042 0.00001 0.00042 -0.96207 D27 -3.03919 0.00001 0.00007 0.00031 0.00039 -3.03881 D28 -1.83606 0.00003 0.00336 0.00130 0.00467 -1.83139 D29 2.31428 0.00006 0.00379 0.00107 0.00485 2.31914 D30 0.23758 0.00005 0.00345 0.00137 0.00482 0.24240 D31 0.11274 0.00003 0.00276 0.00063 0.00339 0.11614 D32 -3.04648 0.00003 0.00239 0.00102 0.00341 -3.04307 D33 3.11802 -0.00002 -0.00063 -0.00045 -0.00108 3.11693 D34 -0.04120 -0.00002 -0.00101 -0.00006 -0.00106 -0.04227 D35 3.04763 -0.00005 -0.00256 -0.00092 -0.00347 3.04416 D36 -0.10173 -0.00005 -0.00294 -0.00095 -0.00388 -0.10562 D37 0.04443 0.00001 0.00089 0.00018 0.00107 0.04550 D38 -3.10493 0.00001 0.00051 0.00015 0.00066 -3.10427 D39 -3.13804 0.00001 -0.00015 0.00013 -0.00002 -3.13806 D40 0.02119 0.00001 0.00023 -0.00026 -0.00003 0.02116 D41 -0.00915 0.00001 0.00257 0.00022 0.00279 -0.00637 D42 -3.13310 0.00001 0.00295 -0.00018 0.00277 -3.13033 D43 3.13860 -0.00001 0.00072 -0.00005 0.00067 3.13927 D44 -0.00104 -0.00000 0.00065 0.00041 0.00106 0.00002 D45 0.00983 -0.00001 -0.00203 -0.00013 -0.00216 0.00767 D46 -3.12981 -0.00001 -0.00210 0.00032 -0.00177 -3.13158 D47 1.19644 0.00001 0.00252 -0.00322 -0.00072 1.19572 D48 -3.02475 -0.00002 0.00185 -0.00300 -0.00113 -3.02588 D49 -0.89810 0.00001 0.00156 -0.00298 -0.00141 -0.89951 D50 -3.00240 0.00000 0.00228 -0.00327 -0.00101 -3.00340 D51 -0.94040 -0.00003 0.00162 -0.00306 -0.00142 -0.94182 D52 1.18625 0.00000 0.00133 -0.00303 -0.00170 1.18455 D53 -0.89467 0.00002 0.00257 -0.00306 -0.00051 -0.89518 D54 1.16733 -0.00001 0.00190 -0.00285 -0.00093 1.16641 D55 -2.98920 0.00002 0.00161 -0.00282 -0.00121 -2.99041 D56 1.93434 -0.00000 0.00047 0.00001 0.00048 1.93482 D57 -0.10286 0.00000 0.00133 -0.00026 0.00106 -0.10179 D58 -2.22965 0.00001 0.00063 0.00012 0.00075 -2.22890 D59 -2.21003 -0.00002 -0.00005 0.00037 0.00032 -2.20971 D60 2.03596 -0.00001 0.00081 0.00010 0.00091 2.03686 D61 -0.09084 -0.00001 0.00012 0.00048 0.00059 -0.09025 D62 -0.15208 -0.00000 0.00021 0.00020 0.00041 -0.15167 D63 -2.18928 0.00000 0.00107 -0.00006 0.00100 -2.18828 D64 1.96711 0.00000 0.00037 0.00031 0.00068 1.96779 D65 -2.62169 0.00006 -0.00395 0.00162 -0.00234 -2.62403 D66 -0.47734 0.00002 -0.00431 0.00182 -0.00250 -0.47984 D67 1.56819 0.00003 -0.00427 0.00145 -0.00282 1.56537 D68 1.56582 0.00003 -0.00373 0.00138 -0.00236 1.56346 D69 -2.57301 -0.00001 -0.00409 0.00157 -0.00251 -2.57552 D70 -0.52748 -0.00001 -0.00404 0.00121 -0.00283 -0.53032 D71 -0.55856 0.00003 -0.00397 0.00160 -0.00237 -0.56092 D72 1.58580 -0.00001 -0.00433 0.00180 -0.00252 1.58328 D73 -2.65186 -0.00000 -0.00428 0.00143 -0.00284 -2.65470 D74 0.50295 0.00004 0.00126 -0.00091 0.00034 0.50330 D75 -1.64414 -0.00002 0.00168 -0.00120 0.00049 -1.64365 D76 2.58139 0.00002 0.00169 -0.00061 0.00107 2.58247 D77 2.49094 0.00005 0.00129 -0.00060 0.00069 2.49163 D78 0.34385 -0.00001 0.00171 -0.00088 0.00084 0.34468 D79 -1.71381 0.00003 0.00172 -0.00029 0.00142 -1.71238 D80 -1.66650 0.00003 0.00180 -0.00105 0.00075 -1.66575 D81 2.46959 -0.00003 0.00222 -0.00133 0.00089 2.47048 D82 0.41193 0.00001 0.00223 -0.00075 0.00148 0.41341 D83 -3.13927 0.00000 -0.00087 0.00024 -0.00063 -3.13990 D84 -0.00656 0.00000 0.00008 -0.00004 0.00004 -0.00652 D85 0.00022 -0.00001 -0.00080 -0.00025 -0.00105 -0.00083 D86 3.13293 -0.00001 0.00015 -0.00054 -0.00038 3.13254 D87 -0.02187 0.00000 0.00009 -0.00001 0.00008 -0.02179 D88 3.12890 0.00000 -0.00089 0.00028 -0.00061 3.12829 D89 3.12805 0.00000 0.00050 0.00002 0.00052 3.12857 D90 -0.00437 0.00001 -0.00049 0.00032 -0.00017 -0.00454 Item Value Threshold Converged? Maximum Force 0.000677 0.002500 YES RMS Force 0.000079 0.001667 YES Maximum Displacement 0.055621 0.010000 NO RMS Displacement 0.007848 0.006667 NO GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.608693 0.000000 3 O 1.607772 2.461527 0.000000 4 O 1.625405 2.500947 2.587658 0.000000 5 O 7.077571 5.522656 7.824232 7.568957 0.000000 6 O 5.711511 4.467404 6.839221 6.306652 2.685868 7 O 4.433193 2.893373 5.040070 4.664400 3.272274 8 O 1.473955 2.662424 2.586439 2.600307 7.670607 9 O 5.988796 4.872619 7.014669 5.485497 4.288785 10 O 9.129964 8.145190 9.574533 8.290364 7.410445 11 N 6.489928 5.085260 7.079659 6.294258 3.529705 12 N 7.366812 6.294180 8.061750 6.649173 5.570280 13 C 2.636859 1.444138 3.845274 3.072585 4.633146 14 C 5.825983 4.281538 6.446544 5.980598 2.381501 15 C 3.923232 2.403456 4.819590 4.439798 3.176051 16 C 6.284233 4.779831 7.165112 6.527657 1.429022 17 C 5.163631 3.793106 6.251633 5.509210 2.446031 18 C 6.455995 5.245984 7.249447 5.964175 4.332338 19 C 8.236856 7.138023 8.711358 7.546033 6.225969 20 C 7.364337 5.981842 7.709484 7.155313 4.352183 21 C 8.176336 6.926702 8.484191 7.739767 5.605242 22 H 2.154859 3.306966 3.134156 0.971533 8.323449 23 H 2.168891 2.490065 0.971715 2.819658 7.546886 24 H 7.615632 6.121106 8.477902 8.114486 0.971092 25 H 5.957012 4.624595 6.907966 6.725091 2.317539 26 H 7.604417 6.681858 8.404278 6.717804 6.268181 27 H 2.838834 2.083778 4.228758 3.453837 4.955320 28 H 2.945274 2.082985 4.215719 2.760079 5.031628 29 H 6.403112 4.817151 6.818687 6.717140 2.309152 30 H 4.089589 2.579594 4.778433 4.953312 3.180292 31 H 7.023640 5.595573 7.993809 7.071989 2.085718 32 H 5.194907 4.023591 6.451127 5.266330 3.317722 33 H 7.564290 6.112838 7.763311 7.562427 4.177263 34 H 8.974033 7.738791 9.135296 8.560853 6.359274 6 7 8 9 10 6 O 0.000000 7 O 3.597990 0.000000 8 O 5.865369 5.459959 0.000000 9 O 4.341369 3.008591 6.845250 0.000000 10 O 8.592742 6.044911 10.366718 4.572284 0.000000 11 N 4.821155 2.342625 7.579517 2.306323 4.059444 12 N 6.393720 4.159581 8.476829 2.286768 2.286810 13 C 3.291965 2.405077 3.296050 3.805926 7.663066 14 C 3.635406 1.414623 6.786720 2.780842 5.519728 15 C 2.473780 1.430345 4.623450 3.456762 7.237216 16 C 2.475038 2.398339 6.964411 2.877857 6.404938 17 C 1.412457 2.380913 5.638383 3.042026 7.245182 18 C 5.029985 2.957444 7.486866 1.221679 3.591633 19 C 7.453459 4.881241 9.458584 3.620308 1.218594 20 C 6.043465 3.300063 8.568918 3.549510 3.576243 21 C 7.218065 4.439114 9.440764 4.070743 2.395097 22 H 6.844812 5.539393 2.612879 6.090489 8.949615 23 H 6.890232 4.614314 3.409596 6.697560 8.897052 24 H 2.540591 4.070458 8.065101 4.677510 7.995851 25 H 0.972685 3.656025 6.148588 4.920961 8.912896 26 H 6.793572 4.835851 8.647077 2.476667 2.482337 27 H 3.026836 3.343675 2.968370 4.437726 8.578328 28 H 3.824143 2.592705 3.715948 3.130840 6.955876 29 H 4.156128 2.072123 7.384413 3.829088 5.926013 30 H 2.568611 2.077052 4.668141 4.504326 8.089308 31 H 3.052597 3.201620 7.689627 2.555097 5.998031 32 H 2.017635 2.887591 5.620716 2.497268 6.999194 33 H 6.144506 3.434315 8.763208 4.384705 4.508625 34 H 8.153467 5.296767 10.285876 5.152278 2.702440 11 12 13 14 15 11 N 0.000000 12 N 2.335203 0.000000 13 C 4.427187 5.589373 0.000000 14 C 1.464872 3.684563 3.590476 0.000000 15 C 3.497108 5.166314 1.511957 2.338691 0.000000 16 C 2.549719 4.377554 3.730616 1.544126 2.422193 17 C 3.515858 5.045024 2.544147 2.444247 1.544471 18 C 1.402497 1.379394 4.412837 2.464974 3.852861 19 C 2.843805 1.413904 6.621738 4.304213 6.087988 20 C 1.382892 2.678401 5.560997 2.467504 4.616176 21 C 2.406740 2.387293 6.538967 3.728407 5.769743 22 H 7.118439 7.312891 3.748047 6.824990 5.199389 23 H 6.523170 7.518290 3.889392 5.986411 4.664030 24 H 4.263610 6.107541 5.105553 3.223176 3.750246 25 H 4.968894 6.801493 3.669226 3.631975 2.619105 26 H 3.242416 1.014295 5.912512 4.483392 5.688062 27 H 5.302897 6.426928 1.095772 4.376262 2.138648 28 H 4.157774 4.881424 1.094415 3.669417 2.145571 29 H 2.052820 4.387465 4.342036 1.096082 2.980086 30 H 4.211570 6.106275 2.143799 2.869812 1.101497 31 H 2.615501 3.979382 4.435068 2.203222 3.319564 32 H 3.699177 4.723324 2.615786 3.002760 2.182183 33 H 2.082109 3.760181 5.824616 2.585712 4.729839 34 H 3.388055 3.377608 7.467885 4.591840 6.668910 16 17 18 19 20 16 C 0.000000 17 C 1.549872 0.000000 18 C 3.061784 3.672626 0.000000 19 C 5.230751 6.106650 2.518514 0.000000 20 C 3.693194 4.797032 2.422962 2.430382 0.000000 21 C 4.861929 5.921855 2.849087 1.455453 1.349269 22 H 7.258291 6.143919 6.671935 8.266397 8.024142 23 H 6.883186 6.157191 6.777851 8.047082 7.021136 24 H 1.944447 2.700333 4.880323 6.846508 5.146176 25 H 2.591325 1.926213 5.428856 7.732781 6.057790 26 H 4.993789 5.479025 2.029348 2.071855 3.692626 27 H 4.171567 2.730057 5.216384 7.544535 6.507336 28 H 3.885284 2.841911 3.829583 5.998397 5.326405 29 H 2.146959 3.204814 3.335824 4.717830 2.472795 30 H 2.916651 2.174872 4.797730 6.912111 5.169413 31 H 1.092835 2.209736 2.789588 4.898871 3.759283 32 H 2.174722 1.090270 3.429389 5.946679 5.069947 33 H 3.854135 5.023768 3.363854 3.433217 1.084571 34 H 5.768925 6.889958 3.930622 2.187364 2.125452 21 22 23 24 25 21 C 0.000000 22 H 8.564473 0.000000 23 H 7.750851 3.546324 0.000000 24 H 6.334712 8.803726 8.278959 0.000000 25 H 7.315305 7.330352 6.916201 2.237916 0.000000 26 H 3.307464 7.272758 7.925996 6.714423 7.314722 27 H 7.510571 3.905590 4.496766 5.250018 3.497719 28 H 6.133489 3.393635 4.191673 5.493668 4.362796 29 H 3.821835 7.606149 6.291996 3.261851 3.898627 30 H 6.412112 5.715578 4.660795 3.758853 2.333754 31 H 4.733226 7.746600 7.709308 2.259237 3.356182 32 H 6.026078 5.795229 6.406433 3.441620 2.811619 33 H 2.132032 8.477169 7.044362 5.040785 5.985373 34 H 1.081577 9.404362 8.339422 7.109915 8.175167 26 27 28 29 30 26 H 0.000000 27 H 6.669905 0.000000 28 H 5.071410 1.795468 0.000000 29 H 5.284081 5.113871 4.584041 0.000000 30 H 6.700638 2.516593 3.049553 3.148229 0.000000 31 H 4.492747 4.831892 4.366697 2.858418 3.950292 32 H 4.966764 2.713671 2.532756 3.947768 3.043285 33 H 4.773929 6.760490 5.783156 2.117580 5.059456 34 H 4.220067 8.465340 7.107867 4.486866 7.221432 31 32 33 34 31 H 0.000000 32 H 2.369491 0.000000 33 H 4.119627 5.503980 0.000000 34 H 5.675018 7.061112 2.489130 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.978102 -1.091847 0.081671 2 8 0 -2.681214 -0.255086 0.535328 3 8 0 -4.354724 -1.794641 1.477796 4 8 0 -3.304823 -2.246006 -0.843831 5 8 0 1.393044 3.466065 0.765947 6 8 0 -0.737677 3.514463 -0.868547 7 8 0 0.107423 0.457614 0.830575 8 8 0 -5.103838 -0.389946 -0.560667 9 8 0 1.632847 -0.022021 -1.717886 10 8 0 4.950525 -2.914232 -0.479376 11 7 0 2.391403 0.094620 0.456997 12 7 0 3.292807 -1.445603 -1.049110 13 6 0 -1.924025 0.471421 -0.456835 14 6 0 1.375148 1.085244 0.819956 15 6 0 -0.880726 1.310467 0.245691 16 6 0 1.291145 2.328139 -0.092448 17 6 0 -0.124628 2.250881 -0.718325 18 6 0 2.377617 -0.434584 -0.841753 19 6 0 4.203943 -2.016384 -0.130870 20 6 0 3.231606 -0.423140 1.425694 21 6 0 4.116122 -1.414763 1.191508 22 1 0 -3.926016 -2.504577 -1.544643 23 1 0 -3.566449 -2.095770 1.959640 24 1 0 1.453508 4.245179 0.189453 25 1 0 -0.753410 3.916464 0.017040 26 1 0 3.302035 -1.831797 -1.986961 27 1 0 -2.595536 1.129652 -1.019436 28 1 0 -1.435627 -0.236060 -1.134096 29 1 0 1.643433 1.429612 1.825356 30 1 0 -1.366056 1.907303 1.034067 31 1 0 2.079467 2.339015 -0.849230 32 1 0 -0.062509 1.811582 -1.714240 33 1 0 3.132212 0.038532 2.402051 34 1 0 4.767282 -1.787920 1.970323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3905750 0.1550215 0.1250306 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1980.8705276762 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73199515 A.U. after 10 cycles Convg = 0.5300D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000320816 RMS 0.000052838 Step number 32 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.52D+00 RLast= 4.80D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00088 0.00230 0.00287 0.00352 0.00432 Eigenvalues --- 0.01087 0.01314 0.01862 0.02468 0.02538 Eigenvalues --- 0.02624 0.02675 0.02701 0.02792 0.02920 Eigenvalues --- 0.02967 0.03278 0.03686 0.04119 0.04394 Eigenvalues --- 0.04679 0.05011 0.05299 0.05463 0.05503 Eigenvalues --- 0.05839 0.06013 0.06069 0.06235 0.06561 Eigenvalues --- 0.07407 0.07866 0.08883 0.11538 0.12086 Eigenvalues --- 0.13807 0.14186 0.14305 0.14771 0.15282 Eigenvalues --- 0.15635 0.16007 0.16010 0.16079 0.16340 Eigenvalues --- 0.16894 0.17407 0.18600 0.19658 0.19830 Eigenvalues --- 0.20856 0.21457 0.22021 0.22123 0.22462 Eigenvalues --- 0.23117 0.23624 0.24617 0.24911 0.25261 Eigenvalues --- 0.25903 0.27903 0.28772 0.31167 0.33690 Eigenvalues --- 0.33946 0.34062 0.34244 0.34299 0.35059 Eigenvalues --- 0.37353 0.37456 0.39099 0.41759 0.42158 Eigenvalues --- 0.44814 0.46523 0.48421 0.48659 0.50443 Eigenvalues --- 0.51090 0.51717 0.52495 0.54362 0.56913 Eigenvalues --- 0.60115 0.61049 0.61474 0.65861 0.76928 Eigenvalues --- 0.77634 0.80023 0.94151 0.96029 0.98597 Eigenvalues --- 1.028361000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.396 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.83995 -0.69849 -0.25856 -0.00669 0.08896 DIIS coeff's: 0.17181 -0.10906 -0.00622 0.02141 -0.04310 Cosine: 0.669 > 0.500 Length: 1.982 GDIIS step was calculated using 10 of the last 32 vectors. Iteration 1 RMS(Cart)= 0.00609750 RMS(Int)= 0.00001951 Iteration 2 RMS(Cart)= 0.00002185 RMS(Int)= 0.00001068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03999 -0.00032 -0.00164 -0.00018 -0.00182 3.03817 R2 3.03825 -0.00011 -0.00021 -0.00010 -0.00031 3.03794 R3 3.07157 0.00026 0.00115 -0.00002 0.00113 3.07270 R4 2.78537 0.00012 0.00004 0.00005 0.00009 2.78546 R5 2.72903 0.00003 0.00047 -0.00008 0.00039 2.72942 R6 1.83628 0.00009 0.00010 0.00001 0.00010 1.83638 R7 1.83593 0.00009 0.00018 -0.00001 0.00017 1.83610 R8 2.70046 0.00010 0.00062 -0.00012 0.00049 2.70095 R9 1.83510 -0.00010 -0.00005 0.00001 -0.00004 1.83506 R10 2.66916 -0.00018 -0.00004 -0.00030 -0.00034 2.66882 R11 1.83811 0.00008 0.00014 -0.00004 0.00010 1.83821 R12 2.67325 -0.00005 -0.00011 -0.00015 -0.00025 2.67300 R13 2.70296 0.00003 -0.00018 0.00012 -0.00007 2.70289 R14 2.30864 0.00006 -0.00013 0.00008 -0.00004 2.30860 R15 2.30281 -0.00006 -0.00003 -0.00005 -0.00008 2.30273 R16 2.76821 -0.00007 0.00017 -0.00017 -0.00000 2.76821 R17 2.65033 -0.00007 0.00062 -0.00026 0.00036 2.65069 R18 2.61329 -0.00000 -0.00013 0.00001 -0.00011 2.61317 R19 2.60668 0.00007 -0.00024 0.00009 -0.00015 2.60653 R20 2.67189 0.00010 0.00037 0.00002 0.00038 2.67227 R21 1.91674 0.00001 0.00007 -0.00003 0.00004 1.91678 R22 2.85718 -0.00003 -0.00010 -0.00006 -0.00017 2.85702 R23 2.07071 -0.00000 -0.00007 -0.00003 -0.00009 2.07062 R24 2.06814 0.00000 -0.00008 0.00007 -0.00001 2.06813 R25 2.91798 -0.00005 -0.00022 -0.00023 -0.00044 2.91754 R26 2.07129 0.00000 -0.00004 0.00004 0.00000 2.07130 R27 2.91863 0.00008 0.00057 0.00002 0.00058 2.91921 R28 2.08153 -0.00001 -0.00001 -0.00006 -0.00007 2.08146 R29 2.92883 0.00004 0.00015 -0.00008 0.00007 2.92891 R30 2.06516 -0.00003 -0.00013 0.00004 -0.00009 2.06507 R31 2.06031 0.00002 0.00003 -0.00006 -0.00003 2.06028 R32 2.75041 0.00015 -0.00015 0.00020 0.00005 2.75045 R33 2.54975 -0.00001 0.00006 -0.00004 0.00001 2.54976 R34 2.04954 0.00003 0.00007 -0.00001 0.00007 2.04961 R35 2.04389 0.00001 0.00006 -0.00003 0.00003 2.04391 A1 1.74298 0.00004 0.00068 0.00029 0.00097 1.74395 A2 1.76806 -0.00005 -0.00072 -0.00018 -0.00090 1.76715 A3 2.08394 0.00002 0.00043 -0.00008 0.00035 2.08428 A4 1.85572 0.00001 0.00011 0.00006 0.00017 1.85589 A5 1.99070 -0.00006 -0.00047 -0.00031 -0.00078 1.98992 A6 1.98927 0.00003 -0.00000 0.00026 0.00026 1.98952 A7 2.08360 0.00012 0.00035 0.00033 0.00068 2.08428 A8 1.95630 0.00005 0.00033 0.00020 0.00053 1.95682 A9 1.91226 0.00002 -0.00039 0.00024 -0.00015 1.91211 A10 1.86159 0.00000 -0.00047 0.00006 -0.00041 1.86118 A11 1.85450 -0.00012 -0.00045 -0.00031 -0.00076 1.85374 A12 1.92996 0.00002 0.00037 0.00015 0.00044 1.93041 A13 2.06894 -0.00006 -0.00066 0.00021 -0.00048 2.06846 A14 2.09570 0.00000 0.00014 -0.00024 -0.00012 2.09558 A15 2.10990 0.00005 -0.00001 -0.00002 -0.00004 2.10986 A16 2.24696 -0.00003 0.00005 -0.00009 -0.00003 2.24693 A17 2.00877 -0.00000 0.00025 -0.00009 0.00015 2.00892 A18 2.02742 0.00003 -0.00029 0.00017 -0.00012 2.02730 A19 1.89837 -0.00005 0.00005 -0.00024 -0.00019 1.89819 A20 1.91094 0.00002 -0.00042 0.00016 -0.00026 1.91068 A21 1.91127 -0.00000 -0.00022 0.00003 -0.00019 1.91108 A22 1.90506 0.00000 0.00052 -0.00016 0.00036 1.90542 A23 1.91595 0.00004 -0.00011 0.00032 0.00021 1.91616 A24 1.92205 -0.00002 0.00019 -0.00012 0.00007 1.92211 A25 1.90026 0.00001 0.00002 0.00001 0.00004 1.90030 A26 1.88894 0.00001 0.00006 0.00013 0.00016 1.88910 A27 1.93035 0.00000 0.00019 -0.00007 0.00013 1.93048 A28 2.02157 -0.00006 -0.00058 0.00010 -0.00047 2.02110 A29 1.84412 0.00003 0.00009 -0.00005 0.00004 1.84416 A30 1.87803 0.00001 0.00025 -0.00014 0.00011 1.87815 A31 1.91327 0.00003 0.00001 -0.00018 -0.00015 1.91312 A32 1.85467 -0.00002 0.00020 0.00021 0.00037 1.85505 A33 1.91219 -0.00002 0.00017 -0.00023 -0.00005 1.91214 A34 1.96675 -0.00000 -0.00016 -0.00017 -0.00030 1.96644 A35 1.90627 -0.00001 0.00014 -0.00009 0.00003 1.90630 A36 1.90977 0.00003 -0.00035 0.00047 0.00012 1.90989 A37 1.85682 -0.00007 -0.00053 -0.00066 -0.00119 1.85563 A38 1.92560 0.00005 0.00055 0.00008 0.00064 1.92623 A39 1.93543 0.00002 -0.00035 0.00006 -0.00030 1.93514 A40 1.82160 0.00002 0.00030 0.00013 0.00041 1.82201 A41 1.95838 -0.00000 -0.00037 0.00041 0.00006 1.95844 A42 1.96037 -0.00002 0.00040 -0.00006 0.00035 1.96072 A43 1.98080 0.00008 -0.00016 0.00025 0.00011 1.98092 A44 1.97668 -0.00005 -0.00029 -0.00009 -0.00036 1.97632 A45 1.86297 -0.00001 0.00012 -0.00035 -0.00024 1.86273 A46 1.79824 -0.00003 0.00005 0.00010 0.00009 1.79834 A47 1.93126 -0.00002 -0.00009 0.00008 -0.00000 1.93126 A48 1.91444 0.00003 0.00039 0.00002 0.00042 1.91485 A49 2.14441 -0.00003 -0.00022 0.00002 -0.00021 2.14421 A50 2.14621 0.00002 0.00038 -0.00015 0.00023 2.14644 A51 1.99242 0.00001 -0.00016 0.00012 -0.00003 1.99239 A52 2.10193 0.00003 -0.00019 0.00008 -0.00011 2.10181 A53 2.21601 0.00001 0.00018 -0.00004 0.00014 2.21615 A54 1.96525 -0.00003 0.00001 -0.00004 -0.00003 1.96522 A55 2.15541 0.00000 0.00002 0.00003 0.00005 2.15545 A56 1.99933 0.00001 -0.00004 0.00006 0.00002 1.99936 A57 2.12841 -0.00001 0.00001 -0.00009 -0.00008 2.12834 A58 2.09560 -0.00000 0.00003 -0.00002 0.00001 2.09561 A59 2.06610 -0.00003 0.00006 -0.00014 -0.00008 2.06601 A60 2.12146 0.00003 -0.00009 0.00016 0.00007 2.12153 D1 3.05477 0.00000 0.00356 0.00119 0.00475 3.05952 D2 1.15222 -0.00001 0.00344 0.00109 0.00453 1.15675 D3 -1.04751 -0.00003 0.00377 0.00096 0.00473 -1.04278 D4 -0.70199 -0.00005 -0.00342 -0.00199 -0.00541 -0.70740 D5 1.12998 -0.00008 -0.00392 -0.00207 -0.00600 1.12398 D6 -2.94578 -0.00007 -0.00417 -0.00191 -0.00608 -2.95186 D7 -2.59986 -0.00006 -0.00912 -0.00277 -0.01189 -2.61176 D8 1.86954 -0.00009 -0.00964 -0.00303 -0.01267 1.85687 D9 -0.33874 -0.00005 -0.00912 -0.00285 -0.01197 -0.35071 D10 3.01195 -0.00005 0.00219 -0.00049 0.00170 3.01365 D11 0.93157 -0.00004 0.00178 -0.00025 0.00153 0.93310 D12 -1.17742 -0.00003 0.00195 -0.00022 0.00173 -1.17569 D13 3.01986 0.00002 0.00843 -0.00017 0.00827 3.02813 D14 -1.29750 0.00003 0.00877 -0.00033 0.00843 -1.28907 D15 0.88582 0.00006 0.00942 -0.00029 0.00913 0.89495 D16 1.05256 0.00002 0.00221 0.00003 0.00222 1.05478 D17 -0.98993 0.00004 0.00246 -0.00021 0.00227 -0.98766 D18 -3.09847 0.00004 0.00208 0.00005 0.00213 -3.09634 D19 -2.42413 0.00005 0.00086 0.00099 0.00186 -2.42227 D20 -0.21313 -0.00001 0.00018 0.00121 0.00141 -0.21172 D21 1.84012 0.00001 0.00064 0.00108 0.00172 1.84183 D22 2.57297 -0.00000 -0.00107 -0.00172 -0.00280 2.57017 D23 0.44292 -0.00000 -0.00101 -0.00154 -0.00257 0.44035 D24 -1.61859 -0.00002 -0.00080 -0.00209 -0.00289 -1.62148 D25 1.17059 -0.00001 -0.00161 0.00012 -0.00149 1.16910 D26 -0.96207 0.00001 -0.00128 -0.00013 -0.00141 -0.96348 D27 -3.03881 0.00002 -0.00132 0.00002 -0.00130 -3.04011 D28 -1.83139 0.00002 0.00295 0.00055 0.00349 -1.82790 D29 2.31914 0.00003 0.00327 0.00030 0.00358 2.32271 D30 0.24240 0.00004 0.00323 0.00045 0.00368 0.24608 D31 0.11614 0.00002 0.00303 0.00025 0.00329 0.11943 D32 -3.04307 0.00001 0.00319 -0.00004 0.00316 -3.03991 D33 3.11693 -0.00001 -0.00154 -0.00020 -0.00174 3.11520 D34 -0.04227 -0.00001 -0.00138 -0.00050 -0.00187 -0.04414 D35 3.04416 -0.00002 -0.00351 0.00009 -0.00341 3.04074 D36 -0.10562 -0.00002 -0.00398 -0.00022 -0.00419 -0.10980 D37 0.04550 0.00001 0.00122 0.00051 0.00172 0.04723 D38 -3.10427 0.00001 0.00075 0.00020 0.00095 -3.10332 D39 -3.13806 0.00001 0.00073 0.00010 0.00084 -3.13722 D40 0.02116 0.00001 0.00058 0.00039 0.00097 0.02213 D41 -0.00637 -0.00002 0.00263 -0.00095 0.00167 -0.00469 D42 -3.13033 -0.00001 0.00247 -0.00066 0.00181 -3.12852 D43 3.13927 -0.00000 0.00037 -0.00009 0.00027 3.13955 D44 0.00002 -0.00001 0.00041 -0.00023 0.00018 0.00020 D45 0.00767 0.00002 -0.00155 0.00097 -0.00057 0.00710 D46 -3.13158 0.00001 -0.00150 0.00083 -0.00067 -3.13225 D47 1.19572 -0.00000 0.00004 0.00040 0.00046 1.19618 D48 -3.02588 -0.00001 0.00020 0.00044 0.00063 -3.02525 D49 -0.89951 0.00002 -0.00026 0.00086 0.00060 -0.89892 D50 -3.00340 -0.00000 -0.00014 0.00036 0.00024 -3.00316 D51 -0.94182 -0.00001 0.00003 0.00040 0.00042 -0.94140 D52 1.18455 0.00002 -0.00043 0.00082 0.00038 1.18493 D53 -0.89518 0.00001 0.00035 0.00031 0.00068 -0.89450 D54 1.16641 -0.00001 0.00051 0.00035 0.00085 1.16726 D55 -2.99041 0.00002 0.00005 0.00077 0.00082 -2.98960 D56 1.93482 0.00004 0.00116 -0.00052 0.00064 1.93546 D57 -0.10179 0.00000 0.00063 -0.00039 0.00025 -0.10155 D58 -2.22890 0.00002 0.00015 -0.00063 -0.00048 -2.22938 D59 -2.20971 0.00002 0.00082 -0.00033 0.00049 -2.20922 D60 2.03686 -0.00002 0.00029 -0.00020 0.00010 2.03696 D61 -0.09025 -0.00000 -0.00018 -0.00044 -0.00062 -0.09087 D62 -0.15167 0.00003 0.00076 -0.00043 0.00033 -0.15134 D63 -2.18828 -0.00001 0.00023 -0.00030 -0.00006 -2.18834 D64 1.96779 0.00000 -0.00025 -0.00054 -0.00078 1.96701 D65 -2.62403 0.00006 0.00186 0.00113 0.00300 -2.62104 D66 -0.47984 0.00002 0.00146 0.00122 0.00269 -0.47715 D67 1.56537 0.00003 0.00188 0.00134 0.00322 1.56859 D68 1.56346 0.00004 0.00181 0.00131 0.00312 1.56658 D69 -2.57552 0.00000 0.00140 0.00140 0.00281 -2.57272 D70 -0.53032 0.00001 0.00182 0.00152 0.00334 -0.52697 D71 -0.56092 0.00003 0.00199 0.00121 0.00320 -0.55772 D72 1.58328 -0.00000 0.00159 0.00131 0.00289 1.58617 D73 -2.65470 0.00001 0.00201 0.00143 0.00343 -2.65127 D74 0.50330 0.00009 -0.00135 0.00049 -0.00086 0.50244 D75 -1.64365 0.00004 -0.00103 0.00017 -0.00086 -1.64451 D76 2.58247 0.00006 -0.00112 0.00001 -0.00110 2.58137 D77 2.49163 0.00004 -0.00156 -0.00016 -0.00173 2.48990 D78 0.34468 -0.00001 -0.00124 -0.00049 -0.00174 0.34295 D79 -1.71238 0.00002 -0.00133 -0.00065 -0.00197 -1.71436 D80 -1.66575 0.00004 -0.00159 0.00039 -0.00120 -1.66696 D81 2.47048 -0.00001 -0.00127 0.00007 -0.00121 2.46928 D82 0.41341 0.00001 -0.00136 -0.00009 -0.00145 0.41197 D83 -3.13990 -0.00000 -0.00061 0.00002 -0.00059 -3.14049 D84 -0.00652 -0.00001 -0.00019 -0.00026 -0.00045 -0.00698 D85 -0.00083 0.00001 -0.00066 0.00018 -0.00048 -0.00132 D86 3.13254 -0.00000 -0.00024 -0.00011 -0.00035 3.13219 D87 -0.02179 -0.00001 -0.00010 -0.00033 -0.00044 -0.02222 D88 3.12829 0.00000 -0.00054 -0.00004 -0.00057 3.12771 D89 3.12857 -0.00000 0.00039 -0.00001 0.00039 3.12897 D90 -0.00454 0.00001 -0.00004 0.00029 0.00026 -0.00428 Item Value Threshold Converged? Maximum Force 0.000321 0.002500 YES RMS Force 0.000053 0.001667 YES Maximum Displacement 0.039604 0.010000 NO RMS Displacement 0.006100 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607731 0.000000 3 O 1.607608 2.461666 0.000000 4 O 1.626005 2.499745 2.588177 0.000000 5 O 7.079066 5.524528 7.825666 7.568701 0.000000 6 O 5.713583 4.468423 6.838960 6.312070 2.686029 7 O 4.431701 2.893323 5.041048 4.660290 3.271738 8 O 1.474003 2.661891 2.585686 2.601074 7.674096 9 O 5.981494 4.867802 7.012484 5.477312 4.287682 10 O 9.114992 8.135748 9.566412 8.267502 7.411391 11 N 6.485803 5.083650 7.080295 6.285463 3.528371 12 N 7.354868 6.286479 8.056291 6.631792 5.570468 13 C 2.636710 1.444346 3.845954 3.074399 4.634444 14 C 5.824225 4.281435 6.447579 5.975501 2.380462 15 C 3.922632 2.403391 4.819355 4.439352 3.177597 16 C 6.283154 4.779772 7.165490 6.525468 1.429282 17 C 5.163454 3.793217 6.251672 5.510812 2.446811 18 C 6.447886 5.240943 7.246945 5.952374 4.331811 19 C 8.223965 7.129901 8.704906 7.525803 6.226723 20 C 7.357609 5.978255 7.707686 7.141799 4.352113 21 C 8.165837 6.920347 8.479348 7.721415 5.605934 22 H 2.155362 3.308471 3.129157 0.971625 8.330166 23 H 2.169132 2.493184 0.971770 2.817816 7.551213 24 H 7.612354 6.118141 8.474233 8.111606 0.971071 25 H 5.961178 4.627208 6.908972 6.730779 2.315736 26 H 7.591628 6.673673 8.398400 6.700336 6.268335 27 H 2.839450 2.083735 4.228200 3.458877 4.957783 28 H 2.944464 2.083027 4.217759 2.761348 5.031718 29 H 6.403023 4.818594 6.820944 6.712512 2.307591 30 H 4.089035 2.579178 4.776408 4.952612 3.184070 31 H 7.021500 5.594774 7.993859 7.068943 2.085701 32 H 5.193667 4.023067 6.451293 5.268597 3.318343 33 H 7.560157 6.111399 7.763394 7.551158 4.176966 34 H 8.962936 7.732153 9.129703 8.540950 6.360359 6 7 8 9 10 6 O 0.000000 7 O 3.597585 0.000000 8 O 5.868036 5.458806 0.000000 9 O 4.340552 3.007997 6.834282 0.000000 10 O 8.592731 6.041968 10.349287 4.572415 0.000000 11 N 4.820539 2.342550 7.574643 2.306345 4.059456 12 N 6.393434 4.157387 8.462077 2.286823 2.286881 13 C 3.293567 2.404845 3.294373 3.800255 7.654596 14 C 3.634644 1.414492 6.785347 2.780403 5.519440 15 C 2.473988 1.430307 4.623180 3.454145 7.233578 16 C 2.474633 2.398186 6.963398 2.876579 6.405735 17 C 1.412278 2.381465 5.637432 3.040767 7.244685 18 C 5.029509 2.956326 7.476316 1.221656 3.591617 19 C 7.453430 4.878542 9.443844 3.620508 1.218553 20 C 6.043069 3.298239 8.562435 3.549467 3.576285 21 C 7.217921 4.436431 9.429935 4.070814 2.395167 22 H 6.859515 5.539395 2.615583 6.087040 8.925685 23 H 6.893261 4.618671 3.409724 6.699893 8.892245 24 H 2.534484 4.067994 8.062779 4.677355 8.001511 25 H 0.972736 3.654303 6.155573 4.918708 8.911008 26 H 6.793417 4.834083 8.630224 2.476957 2.482297 27 H 3.029468 3.343596 2.967098 4.431524 8.569930 28 H 3.826527 2.592343 3.711811 3.124115 6.945146 29 H 4.155021 2.072101 7.385951 3.828713 5.926302 30 H 2.568163 2.076955 4.669802 4.502379 8.086968 31 H 3.052927 3.201609 7.686592 2.554315 6.000067 32 H 2.017295 2.889706 5.616288 2.497508 7.000000 33 H 6.144064 3.433123 8.760410 4.384678 4.508685 34 H 8.153442 5.293878 10.274982 5.152359 2.702505 11 12 13 14 15 11 N 0.000000 12 N 2.335275 0.000000 13 C 4.424712 5.581841 0.000000 14 C 1.464871 3.684259 3.589610 0.000000 15 C 3.496613 5.163041 1.511868 2.338910 0.000000 16 C 2.549146 4.377707 3.729837 1.543895 2.422555 17 C 3.515839 5.044319 2.544075 2.444483 1.544779 18 C 1.402687 1.379315 4.407261 2.464786 3.850535 19 C 2.843869 1.414106 6.614237 4.303986 6.084812 20 C 1.382832 2.678490 5.557164 2.467370 4.614841 21 C 2.406724 2.387455 6.533017 3.728198 5.767308 22 H 7.112867 7.297053 3.755787 6.824438 5.204943 23 H 6.527449 7.516793 3.893498 5.990857 4.667277 24 H 4.264595 6.111127 5.102211 3.222586 3.747275 25 H 4.966306 6.799458 3.672184 3.629319 2.619661 26 H 3.242587 1.014315 5.904563 4.483202 5.684711 27 H 5.300578 6.419369 1.095722 4.375760 2.138794 28 H 4.153799 4.871807 1.094409 3.667522 2.145641 29 H 2.052850 4.387585 4.342468 1.096085 2.981137 30 H 4.212444 6.104179 2.143716 2.871374 1.101462 31 H 2.614767 3.980561 4.433515 2.203019 3.319688 32 H 3.700634 4.723984 2.614739 3.004259 2.182441 33 H 2.082099 3.760307 5.822631 2.585767 4.729592 34 H 3.388064 3.377771 7.461891 4.591689 6.666495 16 17 18 19 20 16 C 0.000000 17 C 1.549910 0.000000 18 C 3.061376 3.672005 0.000000 19 C 5.231523 6.106313 2.518607 0.000000 20 C 3.693746 4.797110 2.423050 2.430418 0.000000 21 C 4.862869 5.921788 2.849181 1.455477 1.349277 22 H 7.262695 6.153218 6.663436 8.246345 8.012429 23 H 6.887188 6.161038 6.779483 8.043991 7.022312 24 H 1.944382 2.696830 4.882058 6.851590 5.149614 25 H 2.589241 1.925570 5.426667 7.730843 6.055360 26 H 4.993792 5.478246 2.029391 2.071978 3.692741 27 H 4.171231 2.729957 5.210768 7.537275 6.504056 28 H 3.883643 2.842305 3.822331 5.988678 5.320679 29 H 2.146844 3.205099 3.335870 4.718128 2.473124 30 H 2.918621 2.175203 4.796529 6.910304 5.169751 31 H 1.092787 2.209984 2.789740 4.900773 3.760216 32 H 2.175049 1.090252 3.430263 5.947713 5.071362 33 H 3.854751 5.024174 3.364002 3.433259 1.084605 34 H 5.770176 6.890031 3.930729 2.187344 2.125514 21 22 23 24 25 21 C 0.000000 22 H 8.546616 0.000000 23 H 7.748861 3.538558 0.000000 24 H 6.339763 8.808580 8.278934 0.000000 25 H 7.313146 7.344989 6.919663 2.229022 0.000000 26 H 3.307593 7.256496 7.924360 6.717740 7.312953 27 H 7.505167 3.918441 4.499540 5.246967 3.502902 28 H 6.125390 3.400617 4.197125 5.490435 4.365513 29 H 3.822195 7.605554 6.297124 3.261266 3.895481 30 H 6.411280 5.720622 4.661820 3.756727 2.334718 31 H 4.735044 7.750298 7.713239 2.261833 3.354667 32 H 6.027369 5.805405 6.411027 3.438772 2.811004 33 H 2.132023 8.467684 7.046964 5.043708 5.982869 34 H 1.081592 9.384071 8.336215 7.115780 8.173103 26 27 28 29 30 26 H 0.000000 27 H 6.661528 0.000000 28 H 5.061498 1.795464 0.000000 29 H 5.284234 5.114831 4.583110 0.000000 30 H 6.698213 2.516937 3.049530 3.151141 0.000000 31 H 4.493713 4.830609 4.364140 2.858040 3.951955 32 H 4.967238 2.711154 2.533079 3.949042 3.042976 33 H 4.774087 6.759157 5.779307 2.118049 5.061058 34 H 4.220175 8.459993 7.099642 4.487350 7.220703 31 32 33 34 31 H 0.000000 32 H 2.370012 0.000000 33 H 4.120256 5.505583 0.000000 34 H 5.677182 7.062485 2.489161 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.973518 -1.092399 0.081146 2 8 0 -2.679688 -0.252676 0.534653 3 8 0 -4.356565 -1.787527 1.479171 4 8 0 -3.294355 -2.251452 -0.834947 5 8 0 1.397602 3.467966 0.764751 6 8 0 -0.735435 3.518569 -0.866918 7 8 0 0.108208 0.461775 0.832168 8 8 0 -5.097325 -0.395460 -0.570023 9 8 0 1.629469 -0.020349 -1.717609 10 8 0 4.938136 -2.923115 -0.479201 11 7 0 2.391346 0.096524 0.456123 12 7 0 3.285229 -1.449032 -1.049114 13 6 0 -1.921595 0.473422 -0.457421 14 6 0 1.376348 1.088232 0.819637 15 6 0 -0.879839 1.313653 0.245787 16 6 0 1.292781 2.330102 -0.093809 17 6 0 -0.123685 2.254357 -0.718396 18 6 0 2.373940 -0.434548 -0.842026 19 6 0 4.194935 -2.022479 -0.130807 20 6 0 3.229410 -0.424269 1.424962 21 6 0 4.109899 -1.419577 1.191196 22 1 0 -3.916370 -2.522487 -1.530427 23 1 0 -3.571043 -2.090246 1.964614 24 1 0 1.450737 4.247448 0.188068 25 1 0 -0.747629 3.920127 0.018982 26 1 0 3.293110 -1.835597 -1.986846 27 1 0 -2.593024 1.130439 -1.021442 28 1 0 -1.432029 -0.234579 -1.133285 29 1 0 1.646186 1.433197 1.824420 30 1 0 -1.366485 1.910411 1.033362 31 1 0 2.080665 2.339720 -0.850994 32 1 0 -0.063277 1.815992 -1.714808 33 1 0 3.132459 0.038679 2.400999 34 1 0 4.759931 -1.794759 1.970002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3897281 0.1554091 0.1251871 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.2291042792 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73199891 A.U. after 10 cycles Convg = 0.3349D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000141463 RMS 0.000030719 Step number 33 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.73D+00 RLast= 3.36D-02 DXMaxT set to 6.58D-01 Eigenvalues --- 0.00093 0.00225 0.00285 0.00303 0.00405 Eigenvalues --- 0.00950 0.01306 0.01874 0.02467 0.02489 Eigenvalues --- 0.02623 0.02675 0.02691 0.02793 0.02931 Eigenvalues --- 0.02987 0.03217 0.03728 0.04142 0.04406 Eigenvalues --- 0.04600 0.05007 0.05300 0.05452 0.05499 Eigenvalues --- 0.05838 0.06013 0.06075 0.06238 0.06587 Eigenvalues --- 0.07389 0.07852 0.08910 0.11539 0.11845 Eigenvalues --- 0.13798 0.14181 0.14370 0.14731 0.15367 Eigenvalues --- 0.15731 0.16008 0.16035 0.16075 0.16341 Eigenvalues --- 0.16894 0.17497 0.18615 0.19592 0.20106 Eigenvalues --- 0.20809 0.21474 0.21935 0.22145 0.22438 Eigenvalues --- 0.23029 0.23302 0.24605 0.25015 0.25302 Eigenvalues --- 0.26022 0.27847 0.28776 0.31168 0.33693 Eigenvalues --- 0.33945 0.34087 0.34246 0.34307 0.35054 Eigenvalues --- 0.37292 0.37462 0.39059 0.41530 0.42949 Eigenvalues --- 0.44894 0.46640 0.48419 0.48670 0.50582 Eigenvalues --- 0.51089 0.51574 0.52486 0.53581 0.57154 Eigenvalues --- 0.60646 0.61079 0.61765 0.65882 0.76695 Eigenvalues --- 0.77611 0.80654 0.94173 0.96044 0.98364 Eigenvalues --- 1.022271000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.329 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.29493 -0.11514 -0.65724 0.21829 0.47369 DIIS coeff's: -0.12637 -0.36956 0.23750 -0.02111 0.07498 DIIS coeff's: -0.03967 -0.02097 0.05068 Cosine: 0.591 > 0.500 Length: 2.880 GDIIS step was calculated using 13 of the last 33 vectors. Iteration 1 RMS(Cart)= 0.00397128 RMS(Int)= 0.00004332 Iteration 2 RMS(Cart)= 0.00004413 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03817 0.00014 -0.00041 0.00001 -0.00040 3.03778 R2 3.03794 0.00004 -0.00007 0.00002 -0.00005 3.03789 R3 3.07270 -0.00004 0.00035 -0.00001 0.00033 3.07304 R4 2.78546 0.00005 0.00010 -0.00003 0.00007 2.78553 R5 2.72942 -0.00004 0.00010 -0.00004 0.00005 2.72947 R6 1.83638 0.00004 0.00008 -0.00002 0.00007 1.83645 R7 1.83610 0.00002 0.00009 -0.00003 0.00005 1.83616 R8 2.70095 -0.00001 0.00043 -0.00002 0.00041 2.70137 R9 1.83506 -0.00001 -0.00028 0.00004 -0.00024 1.83481 R10 2.66882 0.00004 -0.00051 0.00002 -0.00049 2.66833 R11 1.83821 0.00006 0.00020 0.00006 0.00026 1.83847 R12 2.67300 0.00000 -0.00022 0.00004 -0.00019 2.67281 R13 2.70289 0.00006 0.00042 0.00006 0.00049 2.70338 R14 2.30860 0.00010 0.00006 0.00003 0.00009 2.30869 R15 2.30273 -0.00003 -0.00007 -0.00000 -0.00007 2.30266 R16 2.76821 -0.00001 0.00010 0.00007 0.00017 2.76838 R17 2.65069 -0.00014 -0.00013 -0.00010 -0.00023 2.65046 R18 2.61317 0.00003 -0.00001 0.00010 0.00009 2.61326 R19 2.60653 0.00008 0.00011 0.00002 0.00013 2.60666 R20 2.67227 0.00001 0.00012 -0.00004 0.00009 2.67236 R21 1.91678 -0.00000 -0.00001 0.00001 -0.00001 1.91677 R22 2.85702 0.00003 0.00001 0.00000 0.00001 2.85703 R23 2.07062 0.00002 0.00000 0.00002 0.00002 2.07064 R24 2.06813 -0.00001 -0.00001 0.00000 -0.00000 2.06813 R25 2.91754 0.00005 0.00031 0.00007 0.00038 2.91791 R26 2.07130 -0.00001 0.00001 -0.00003 -0.00002 2.07128 R27 2.91921 -0.00000 0.00030 -0.00012 0.00019 2.91940 R28 2.08146 -0.00001 -0.00017 0.00001 -0.00016 2.08131 R29 2.92891 0.00002 -0.00007 0.00012 0.00005 2.92896 R30 2.06507 -0.00000 -0.00015 -0.00001 -0.00017 2.06490 R31 2.06028 0.00002 0.00008 0.00001 0.00009 2.06036 R32 2.75045 0.00011 0.00025 0.00003 0.00028 2.75073 R33 2.54976 -0.00002 -0.00003 -0.00002 -0.00005 2.54971 R34 2.04961 0.00001 0.00003 -0.00000 0.00002 2.04963 R35 2.04391 0.00000 -0.00001 0.00001 -0.00000 2.04391 A1 1.74395 0.00001 0.00028 0.00007 0.00035 1.74430 A2 1.76715 -0.00003 -0.00023 -0.00011 -0.00034 1.76681 A3 2.08428 0.00000 0.00014 -0.00003 0.00011 2.08439 A4 1.85589 -0.00000 -0.00012 0.00002 -0.00010 1.85580 A5 1.98992 -0.00002 -0.00031 -0.00005 -0.00036 1.98956 A6 1.98952 0.00004 0.00023 0.00010 0.00032 1.98985 A7 2.08428 0.00004 0.00037 0.00005 0.00042 2.08469 A8 1.95682 0.00002 0.00031 -0.00002 0.00029 1.95711 A9 1.91211 0.00003 0.00025 -0.00008 0.00017 1.91227 A10 1.86118 0.00003 0.00118 0.00005 0.00123 1.86241 A11 1.85374 0.00006 -0.00059 0.00025 -0.00034 1.85341 A12 1.93041 0.00003 0.00022 0.00012 0.00038 1.93078 A13 2.06846 0.00000 0.00012 0.00017 0.00031 2.06877 A14 2.09558 -0.00002 -0.00033 -0.00013 -0.00045 2.09513 A15 2.10986 0.00002 -0.00006 -0.00007 -0.00011 2.10975 A16 2.24693 -0.00002 -0.00006 0.00001 -0.00005 2.24688 A17 2.00892 -0.00001 -0.00007 -0.00006 -0.00012 2.00880 A18 2.02730 0.00003 0.00012 0.00004 0.00016 2.02746 A19 1.89819 -0.00003 -0.00016 0.00003 -0.00013 1.89806 A20 1.91068 0.00001 -0.00009 0.00005 -0.00004 1.91064 A21 1.91108 0.00001 -0.00003 -0.00007 -0.00010 1.91098 A22 1.90542 0.00001 0.00023 -0.00010 0.00012 1.90554 A23 1.91616 0.00002 0.00016 0.00006 0.00023 1.91639 A24 1.92211 -0.00001 -0.00011 0.00002 -0.00009 1.92203 A25 1.90030 0.00001 0.00032 -0.00003 0.00029 1.90059 A26 1.88910 -0.00001 0.00001 -0.00010 -0.00007 1.88904 A27 1.93048 -0.00000 -0.00020 0.00001 -0.00020 1.93028 A28 2.02110 0.00001 0.00018 0.00020 0.00036 2.02147 A29 1.84416 0.00001 -0.00009 -0.00000 -0.00009 1.84407 A30 1.87815 -0.00001 -0.00025 -0.00008 -0.00033 1.87782 A31 1.91312 0.00002 -0.00005 0.00002 -0.00004 1.91307 A32 1.85505 -0.00003 -0.00016 -0.00001 -0.00013 1.85491 A33 1.91214 -0.00001 0.00000 -0.00010 -0.00010 1.91203 A34 1.96644 0.00001 -0.00003 -0.00010 -0.00014 1.96630 A35 1.90630 -0.00002 -0.00005 0.00003 -0.00002 1.90628 A36 1.90989 0.00002 0.00028 0.00016 0.00044 1.91032 A37 1.85563 0.00007 0.00126 0.00005 0.00131 1.85694 A38 1.92623 -0.00005 -0.00121 -0.00013 -0.00135 1.92488 A39 1.93514 0.00000 0.00018 -0.00003 0.00018 1.93532 A40 1.82201 -0.00001 -0.00007 0.00000 -0.00005 1.82196 A41 1.95844 -0.00001 0.00010 0.00013 0.00023 1.95866 A42 1.96072 0.00000 -0.00024 -0.00002 -0.00027 1.96045 A43 1.98092 0.00001 0.00047 -0.00002 0.00043 1.98134 A44 1.97632 -0.00002 0.00002 -0.00008 -0.00007 1.97625 A45 1.86273 0.00003 0.00069 0.00012 0.00082 1.86355 A46 1.79834 0.00004 0.00001 -0.00002 0.00004 1.79838 A47 1.93126 -0.00003 -0.00079 0.00002 -0.00077 1.93049 A48 1.91485 -0.00002 -0.00052 -0.00003 -0.00055 1.91430 A49 2.14421 -0.00000 -0.00000 0.00005 0.00005 2.14426 A50 2.14644 -0.00003 -0.00009 -0.00011 -0.00020 2.14625 A51 1.99239 0.00003 0.00009 0.00005 0.00014 1.99253 A52 2.10181 0.00003 0.00009 0.00003 0.00012 2.10194 A53 2.21615 -0.00001 -0.00003 0.00000 -0.00002 2.21613 A54 1.96522 -0.00003 -0.00007 -0.00003 -0.00010 1.96512 A55 2.15545 0.00001 0.00010 0.00001 0.00010 2.15555 A56 1.99936 0.00000 0.00004 -0.00005 -0.00000 1.99935 A57 2.12834 -0.00001 -0.00014 0.00004 -0.00010 2.12824 A58 2.09561 -0.00001 -0.00004 0.00002 -0.00002 2.09559 A59 2.06601 -0.00002 -0.00016 -0.00002 -0.00017 2.06584 A60 2.12153 0.00002 0.00019 -0.00000 0.00019 2.12172 D1 3.05952 -0.00002 0.00104 -0.00013 0.00091 3.06043 D2 1.15675 -0.00002 0.00115 -0.00014 0.00101 1.15776 D3 -1.04278 -0.00004 0.00095 -0.00016 0.00079 -1.04199 D4 -0.70740 -0.00006 -0.00288 -0.00153 -0.00440 -0.71180 D5 1.12398 -0.00008 -0.00305 -0.00162 -0.00467 1.11931 D6 -2.95186 -0.00005 -0.00307 -0.00151 -0.00458 -2.95643 D7 -2.61176 -0.00004 -0.00184 -0.00169 -0.00353 -2.61529 D8 1.85687 -0.00004 -0.00203 -0.00173 -0.00376 1.85311 D9 -0.35071 -0.00003 -0.00169 -0.00175 -0.00344 -0.35415 D10 3.01365 -0.00005 0.00022 -0.00156 -0.00134 3.01231 D11 0.93310 -0.00005 0.00009 -0.00149 -0.00139 0.93170 D12 -1.17569 -0.00004 0.00030 -0.00150 -0.00120 -1.17690 D13 3.02813 -0.00001 -0.02715 0.00096 -0.02622 3.00191 D14 -1.28907 -0.00001 -0.02718 0.00092 -0.02623 -1.31531 D15 0.89495 -0.00004 -0.02822 0.00078 -0.02744 0.86751 D16 1.05478 -0.00001 0.01252 -0.00090 0.01164 1.06642 D17 -0.98766 -0.00004 0.01216 -0.00081 0.01134 -0.97632 D18 -3.09634 -0.00002 0.01232 -0.00080 0.01152 -3.08482 D19 -2.42227 0.00001 0.00098 0.00033 0.00131 -2.42096 D20 -0.21172 0.00002 0.00142 0.00050 0.00191 -0.20981 D21 1.84183 -0.00000 0.00101 0.00035 0.00136 1.84319 D22 2.57017 -0.00002 -0.00116 -0.00037 -0.00153 2.56864 D23 0.44035 -0.00003 -0.00101 -0.00025 -0.00125 0.43910 D24 -1.62148 -0.00003 -0.00125 -0.00039 -0.00164 -1.62312 D25 1.16910 0.00001 0.00180 0.00007 0.00187 1.17097 D26 -0.96348 0.00001 0.00140 0.00008 0.00147 -0.96200 D27 -3.04011 0.00001 0.00168 0.00006 0.00174 -3.03837 D28 -1.82790 0.00000 0.00354 0.00031 0.00386 -1.82404 D29 2.32271 0.00001 0.00314 0.00032 0.00346 2.32617 D30 0.24608 0.00001 0.00342 0.00030 0.00372 0.24980 D31 0.11943 -0.00001 0.00100 -0.00008 0.00091 0.12034 D32 -3.03991 -0.00001 0.00090 -0.00023 0.00065 -3.03925 D33 3.11520 -0.00001 -0.00079 -0.00033 -0.00112 3.11408 D34 -0.04414 -0.00000 -0.00089 -0.00048 -0.00138 -0.04551 D35 3.04074 0.00000 -0.00105 0.00004 -0.00102 3.03972 D36 -0.10980 0.00001 -0.00115 -0.00003 -0.00119 -0.11099 D37 0.04723 0.00000 0.00070 0.00027 0.00098 0.04820 D38 -3.10332 0.00000 0.00061 0.00020 0.00081 -3.10251 D39 -3.13722 0.00001 0.00070 0.00039 0.00108 -3.13614 D40 0.02213 0.00001 0.00080 0.00054 0.00134 0.02347 D41 -0.00469 -0.00003 -0.00053 -0.00054 -0.00107 -0.00576 D42 -3.12852 -0.00003 -0.00042 -0.00039 -0.00082 -3.12933 D43 3.13955 -0.00001 -0.00034 -0.00035 -0.00069 3.13885 D44 0.00020 -0.00001 -0.00041 -0.00032 -0.00072 -0.00052 D45 0.00710 0.00003 0.00089 0.00059 0.00148 0.00858 D46 -3.13225 0.00003 0.00083 0.00062 0.00145 -3.13080 D47 1.19618 0.00000 -0.00102 0.00020 -0.00083 1.19535 D48 -3.02525 -0.00001 -0.00127 0.00014 -0.00112 -3.02636 D49 -0.89892 0.00001 -0.00096 0.00029 -0.00067 -0.89959 D50 -3.00316 0.00000 -0.00109 0.00022 -0.00088 -3.00404 D51 -0.94140 -0.00002 -0.00134 0.00016 -0.00116 -0.94257 D52 1.18493 0.00001 -0.00104 0.00032 -0.00072 1.18421 D53 -0.89450 0.00000 -0.00098 0.00022 -0.00077 -0.89527 D54 1.16726 -0.00001 -0.00123 0.00016 -0.00105 1.16620 D55 -2.98960 0.00001 -0.00092 0.00032 -0.00061 -2.99020 D56 1.93546 -0.00004 -0.00215 -0.00063 -0.00277 1.93269 D57 -0.10155 -0.00001 -0.00128 -0.00051 -0.00179 -0.10333 D58 -2.22938 0.00000 -0.00099 -0.00055 -0.00155 -2.23093 D59 -2.20922 -0.00003 -0.00159 -0.00060 -0.00219 -2.21141 D60 2.03696 -0.00000 -0.00072 -0.00048 -0.00121 2.03575 D61 -0.09087 0.00001 -0.00044 -0.00053 -0.00097 -0.09184 D62 -0.15134 -0.00002 -0.00178 -0.00054 -0.00231 -0.15365 D63 -2.18834 0.00001 -0.00090 -0.00042 -0.00133 -2.18967 D64 1.96701 0.00002 -0.00062 -0.00047 -0.00109 1.96592 D65 -2.62104 0.00002 -0.00013 0.00007 -0.00007 -2.62111 D66 -0.47715 0.00002 0.00016 -0.00005 0.00011 -0.47704 D67 1.56859 -0.00000 -0.00078 -0.00009 -0.00086 1.56773 D68 1.56658 0.00000 0.00004 0.00011 0.00015 1.56674 D69 -2.57272 0.00000 0.00034 -0.00001 0.00033 -2.57239 D70 -0.52697 -0.00002 -0.00060 -0.00004 -0.00064 -0.52761 D71 -0.55772 0.00001 -0.00007 0.00003 -0.00004 -0.55775 D72 1.58617 0.00001 0.00023 -0.00009 0.00014 1.58631 D73 -2.65127 -0.00002 -0.00071 -0.00012 -0.00083 -2.65210 D74 0.50244 -0.00003 0.00039 0.00027 0.00067 0.50311 D75 -1.64451 -0.00005 -0.00020 0.00035 0.00016 -1.64435 D76 2.58137 -0.00002 0.00093 0.00035 0.00127 2.58263 D77 2.48990 0.00003 0.00128 0.00027 0.00155 2.49145 D78 0.34295 0.00000 0.00069 0.00035 0.00104 0.34399 D79 -1.71436 0.00003 0.00181 0.00034 0.00215 -1.71220 D80 -1.66696 0.00001 0.00122 0.00042 0.00164 -1.66531 D81 2.46928 -0.00002 0.00063 0.00050 0.00114 2.47041 D82 0.41197 0.00001 0.00175 0.00049 0.00225 0.41421 D83 -3.14049 0.00001 0.00003 0.00007 0.00010 -3.14038 D84 -0.00698 -0.00000 -0.00038 0.00009 -0.00030 -0.00727 D85 -0.00132 0.00001 0.00010 0.00003 0.00013 -0.00118 D86 3.13219 -0.00000 -0.00031 0.00005 -0.00026 3.13193 D87 -0.02222 -0.00000 -0.00028 -0.00003 -0.00030 -0.02253 D88 3.12771 0.00001 0.00015 -0.00004 0.00011 3.12782 D89 3.12897 -0.00000 -0.00017 0.00005 -0.00013 3.12884 D90 -0.00428 0.00001 0.00026 0.00003 0.00029 -0.00399 Item Value Threshold Converged? Maximum Force 0.000141 0.002500 YES RMS Force 0.000031 0.001667 YES Maximum Displacement 0.024770 0.010000 NO RMS Displacement 0.003970 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607521 0.000000 3 O 1.607583 2.461847 0.000000 4 O 1.626182 2.499373 2.588206 0.000000 5 O 7.077933 5.523663 7.824708 7.568582 0.000000 6 O 5.714095 4.469257 6.839750 6.312734 2.684444 7 O 4.431531 2.892823 5.040795 4.661100 3.271477 8 O 1.474040 2.661824 2.585389 2.601530 7.672391 9 O 5.983934 4.869402 7.015330 5.480554 4.287586 10 O 9.110601 8.131547 9.561845 8.262691 7.415390 11 N 6.484738 5.082326 7.079422 6.284703 3.530872 12 N 7.353656 6.284830 8.055406 6.630713 5.572847 13 C 2.636870 1.444374 3.846295 3.074894 4.633487 14 C 5.823884 4.280963 6.447327 5.975662 2.381962 15 C 3.922454 2.403310 4.819314 4.439931 3.176718 16 C 6.283082 4.779573 7.165422 6.526089 1.429501 17 C 5.163531 3.793259 6.251830 5.511405 2.445862 18 C 6.447899 5.240394 7.247313 5.952819 4.333295 19 C 8.220180 7.126173 8.701043 7.521750 6.230597 20 C 7.353508 5.974287 7.703298 7.137723 4.356512 21 C 8.160744 6.915553 8.473820 7.716101 5.610574 22 H 2.155657 3.308995 3.127666 0.971653 8.331895 23 H 2.169327 2.495412 0.971805 2.815928 7.553573 24 H 7.627391 6.132496 8.488667 8.124386 0.970942 25 H 5.970632 4.636457 6.918909 6.739012 2.306105 26 H 7.590443 6.671950 8.397624 6.699318 6.270256 27 H 2.839175 2.083741 4.228076 3.458927 4.956924 28 H 2.945199 2.082977 4.218632 2.762497 5.030887 29 H 6.403239 4.818888 6.821257 6.713065 2.309439 30 H 4.088447 2.579303 4.776070 4.952799 3.183296 31 H 7.021740 5.594694 7.994111 7.069994 2.085950 32 H 5.193342 4.022288 6.450857 5.268437 3.317720 33 H 7.555177 6.106779 7.757812 7.546280 4.182009 34 H 8.956246 7.726147 9.122172 8.533880 6.365811 6 7 8 9 10 6 O 0.000000 7 O 3.597788 0.000000 8 O 5.868358 5.458483 0.000000 9 O 4.338830 3.010931 6.836448 0.000000 10 O 8.592435 6.041545 10.345341 4.572487 0.000000 11 N 4.820406 2.342785 7.573660 2.306310 4.059591 12 N 6.392562 4.158363 8.460991 2.286805 2.286971 13 C 3.293789 2.405021 3.294431 3.801679 7.651796 14 C 3.635023 1.414390 6.784975 2.780837 5.519559 15 C 2.474206 1.430565 4.622682 3.455744 7.232867 16 C 2.474384 2.398212 6.963240 2.876028 6.407165 17 C 1.412019 2.381633 5.637426 3.040194 7.244450 18 C 5.028527 2.957819 7.476307 1.221705 3.591727 19 C 7.453225 4.878169 9.440466 3.620548 1.218515 20 C 6.043566 3.296420 8.558772 3.549415 3.576321 21 C 7.218256 4.434773 9.425388 4.070826 2.395255 22 H 6.862533 5.541559 2.616887 6.092334 8.921652 23 H 6.896878 4.620635 3.409971 6.703573 8.887237 24 H 2.553368 4.074241 8.079922 4.674368 7.993654 25 H 0.972875 3.656765 6.165381 4.915722 8.908582 26 H 6.792002 4.835162 8.629128 2.476745 2.482601 27 H 3.030197 3.343925 2.966687 4.432740 8.567563 28 H 3.826034 2.592973 3.712543 3.125579 6.941765 29 H 4.156131 2.071865 7.386106 3.828835 5.926346 30 H 2.569039 2.077043 4.668586 4.503927 8.086842 31 H 3.051750 3.202194 7.686746 2.553269 6.002811 32 H 2.017704 2.888928 5.616497 2.494888 6.997608 33 H 6.145123 3.430283 8.755937 4.384650 4.508702 34 H 8.154161 5.291546 10.268974 5.152365 2.702445 11 12 13 14 15 11 N 0.000000 12 N 2.335337 0.000000 13 C 4.423839 5.580720 0.000000 14 C 1.464961 3.684504 3.589446 0.000000 15 C 3.496789 5.163251 1.511875 2.339346 0.000000 16 C 2.549682 4.378361 3.729793 1.544094 2.422698 17 C 3.515646 5.043929 2.544043 2.444612 1.544880 18 C 1.402565 1.379385 4.406940 2.464987 3.851126 19 C 2.844038 1.414154 6.611730 4.304137 6.084236 20 C 1.382878 2.678494 5.554479 2.467167 4.613830 21 C 2.406803 2.387540 6.529811 3.728062 5.766131 22 H 7.113529 7.297358 3.758182 6.826145 5.207236 23 H 6.527989 7.516108 3.895660 5.992812 4.669966 24 H 4.259819 6.104515 5.116165 3.222750 3.760298 25 H 4.964176 6.796702 3.679464 3.628209 2.624841 26 H 3.242558 1.014312 5.903293 4.483353 5.684767 27 H 5.300134 6.418461 1.095733 4.376044 2.138896 28 H 4.152495 4.870215 1.094407 3.667086 2.145810 29 H 2.052854 4.387646 4.342919 1.096075 2.982019 30 H 4.213314 6.104839 2.143648 2.872477 1.101379 31 H 2.615721 3.981901 4.433594 2.203290 3.319957 32 H 3.698494 4.721457 2.614079 3.002962 2.182012 33 H 2.082147 3.760325 5.819572 2.585397 4.728179 34 H 3.388200 3.377800 7.457940 4.591539 6.664894 16 17 18 19 20 16 C 0.000000 17 C 1.549937 0.000000 18 C 3.061560 3.671558 0.000000 19 C 5.232894 6.106113 2.518680 0.000000 20 C 3.695173 4.797022 2.422905 2.430508 0.000000 21 C 4.864464 5.921648 2.849147 1.455626 1.349247 22 H 7.265432 6.156141 6.665542 8.243278 8.009440 23 H 6.889551 6.163588 6.780666 8.040119 7.018998 24 H 1.945322 2.709197 4.877100 6.844327 5.144092 25 H 2.583870 1.925211 5.423922 7.728544 6.053790 26 H 4.994252 5.477578 2.029374 2.072118 3.692732 27 H 4.171710 2.730489 5.210617 7.535248 6.502119 28 H 3.883406 2.841919 3.821663 5.985574 5.317498 29 H 2.146764 3.205566 3.335828 4.718227 2.473095 30 H 2.919080 2.175552 4.797475 6.910366 5.169617 31 H 1.092699 2.209749 2.790253 4.903364 3.762745 32 H 2.174701 1.090298 3.427736 5.945339 5.069298 33 H 3.856348 5.024237 3.363869 3.433343 1.084618 34 H 5.772126 6.889998 3.930691 2.187369 2.125597 21 22 23 24 25 21 C 0.000000 22 H 8.542190 0.000000 23 H 7.743743 3.534782 0.000000 24 H 6.332921 8.824120 8.294639 0.000000 25 H 7.311311 7.355439 6.932171 2.240204 0.000000 26 H 3.307753 7.256971 7.923442 6.711378 7.309825 27 H 7.502677 3.920767 4.501357 5.264008 3.511519 28 H 6.121627 3.403932 4.198746 5.501038 4.370474 29 H 3.822125 7.607372 6.300008 3.259714 3.894775 30 H 6.410892 5.722145 4.665130 3.773093 2.342796 31 H 4.738031 7.753681 7.715567 2.254214 3.346835 32 H 6.025139 5.808092 6.412096 3.448464 2.811044 33 H 2.131952 8.463763 7.042814 5.039290 5.981971 34 H 1.081591 9.377613 8.328930 7.108922 8.171637 26 27 28 29 30 26 H 0.000000 27 H 6.660346 0.000000 28 H 5.059803 1.795418 0.000000 29 H 5.284217 5.115729 4.583153 0.000000 30 H 6.698592 2.516706 3.049600 3.153062 0.000000 31 H 4.494871 4.831129 4.364108 2.857670 3.952323 32 H 4.964509 2.711797 2.531578 3.948178 3.042995 33 H 4.774083 6.756974 5.775846 2.118006 5.060594 34 H 4.220291 8.456858 7.095129 4.487365 7.219933 31 32 33 34 31 H 0.000000 32 H 2.369597 0.000000 33 H 4.122916 5.503845 0.000000 34 H 5.680714 7.060350 2.489222 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.972475 -1.092466 0.080581 2 8 0 -2.678428 -0.253341 0.533832 3 8 0 -4.355717 -1.788073 1.478285 4 8 0 -3.293349 -2.251486 -0.835896 5 8 0 1.395220 3.469858 0.766287 6 8 0 -0.734527 3.519308 -0.867107 7 8 0 0.108251 0.462908 0.833546 8 8 0 -5.096457 -0.395137 -0.569951 9 8 0 1.632115 -0.016112 -1.718725 10 8 0 4.934024 -2.926418 -0.479714 11 7 0 2.391241 0.096608 0.456151 12 7 0 3.285019 -1.448043 -1.050173 13 6 0 -1.920700 0.473912 -0.457717 14 6 0 1.376659 1.088584 0.820456 15 6 0 -0.879853 1.314579 0.246331 16 6 0 1.292957 2.331352 -0.092095 17 6 0 -0.123147 2.255331 -0.717534 18 6 0 2.374782 -0.432612 -0.842634 19 6 0 4.191891 -2.025004 -0.131190 20 6 0 3.226339 -0.427755 1.425690 21 6 0 4.105442 -1.424233 1.191854 22 1 0 -3.916539 -2.524729 -1.529497 23 1 0 -3.570668 -2.094922 1.961966 24 1 0 1.472520 4.247673 0.190303 25 1 0 -0.737605 3.925502 0.016908 26 1 0 3.292869 -1.833664 -1.988291 27 1 0 -2.592593 1.130621 -1.021565 28 1 0 -1.430558 -0.233413 -1.133867 29 1 0 1.647088 1.433029 1.825248 30 1 0 -1.367326 1.910928 1.033588 31 1 0 2.080980 2.342122 -0.848993 32 1 0 -0.061620 1.815744 -1.713390 33 1 0 3.128360 0.033515 2.402432 34 1 0 4.753117 -1.802357 1.971198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3893093 0.1555141 0.1252248 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.1990942763 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73199903 A.U. after 10 cycles Convg = 0.4028D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000192495 RMS 0.000032325 Step number 34 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.80D-01 RLast= 5.28D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00098 0.00209 0.00265 0.00317 0.00402 Eigenvalues --- 0.00923 0.01293 0.01867 0.02349 0.02473 Eigenvalues --- 0.02622 0.02661 0.02679 0.02794 0.02828 Eigenvalues --- 0.02941 0.03203 0.03695 0.04130 0.04392 Eigenvalues --- 0.04418 0.04996 0.05297 0.05414 0.05478 Eigenvalues --- 0.05841 0.05999 0.06050 0.06234 0.06604 Eigenvalues --- 0.07369 0.07848 0.08875 0.11549 0.11659 Eigenvalues --- 0.13788 0.14173 0.14358 0.14739 0.15354 Eigenvalues --- 0.15684 0.15951 0.16019 0.16098 0.16334 Eigenvalues --- 0.16899 0.17485 0.18593 0.19442 0.20057 Eigenvalues --- 0.20819 0.21451 0.21867 0.22138 0.22345 Eigenvalues --- 0.23016 0.23283 0.24603 0.24997 0.25308 Eigenvalues --- 0.26057 0.27870 0.28621 0.31190 0.33704 Eigenvalues --- 0.33950 0.34076 0.34246 0.34296 0.35073 Eigenvalues --- 0.37263 0.37503 0.39065 0.41453 0.43001 Eigenvalues --- 0.44725 0.46516 0.48424 0.48737 0.49677 Eigenvalues --- 0.51107 0.51619 0.52181 0.52950 0.56810 Eigenvalues --- 0.60142 0.61062 0.61231 0.67006 0.76889 Eigenvalues --- 0.77392 0.85717 0.93911 0.96084 0.98729 Eigenvalues --- 1.019131000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.422 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 0.83941 0.71758 -0.73655 0.05142 0.11642 DIIS coeff's: 0.01618 0.08575 -0.15635 0.04753 0.00047 DIIS coeff's: 0.01815 Cosine: 0.959 > 0.500 Length: 1.132 GDIIS step was calculated using 11 of the last 34 vectors. Iteration 1 RMS(Cart)= 0.00371091 RMS(Int)= 0.00001918 Iteration 2 RMS(Cart)= 0.00002117 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03778 0.00019 -0.00038 0.00007 -0.00031 3.03746 R2 3.03789 0.00007 -0.00018 0.00010 -0.00008 3.03781 R3 3.07304 -0.00011 0.00008 0.00008 0.00016 3.07320 R4 2.78553 -0.00001 0.00010 -0.00005 0.00005 2.78559 R5 2.72947 -0.00002 -0.00003 0.00002 -0.00001 2.72946 R6 1.83645 -0.00000 0.00008 -0.00002 0.00006 1.83651 R7 1.83616 -0.00001 0.00008 -0.00003 0.00006 1.83622 R8 2.70137 0.00003 -0.00009 0.00001 -0.00008 2.70128 R9 1.83481 -0.00006 0.00007 0.00001 0.00008 1.83490 R10 2.66833 -0.00010 0.00001 0.00019 0.00020 2.66853 R11 1.83847 -0.00003 -0.00005 -0.00000 -0.00005 1.83842 R12 2.67281 -0.00001 -0.00015 0.00001 -0.00014 2.67267 R13 2.70338 0.00004 -0.00011 0.00012 0.00001 2.70338 R14 2.30869 0.00003 0.00004 0.00005 0.00008 2.30877 R15 2.30266 -0.00000 -0.00005 0.00001 -0.00005 2.30261 R16 2.76838 -0.00002 -0.00010 0.00018 0.00008 2.76846 R17 2.65046 -0.00009 -0.00010 -0.00010 -0.00021 2.65026 R18 2.61326 0.00004 -0.00008 0.00008 0.00000 2.61327 R19 2.60666 0.00004 0.00008 -0.00001 0.00006 2.60672 R20 2.67236 -0.00004 0.00012 -0.00003 0.00009 2.67245 R21 1.91677 -0.00000 0.00000 0.00000 0.00001 1.91678 R22 2.85703 0.00000 0.00001 0.00014 0.00015 2.85718 R23 2.07064 0.00000 -0.00001 0.00002 0.00002 2.07065 R24 2.06813 0.00000 -0.00000 -0.00003 -0.00003 2.06810 R25 2.91791 -0.00006 -0.00031 -0.00006 -0.00037 2.91754 R26 2.07128 0.00001 -0.00000 -0.00003 -0.00004 2.07124 R27 2.91940 -0.00002 0.00024 -0.00009 0.00014 2.91954 R28 2.08131 -0.00001 -0.00001 -0.00003 -0.00004 2.08127 R29 2.92896 0.00004 0.00004 0.00011 0.00015 2.92910 R30 2.06490 -0.00001 0.00009 0.00001 0.00009 2.06500 R31 2.06036 0.00000 -0.00003 -0.00004 -0.00006 2.06030 R32 2.75073 0.00003 0.00021 -0.00002 0.00019 2.75092 R33 2.54971 -0.00001 -0.00002 -0.00001 -0.00003 2.54968 R34 2.04963 -0.00000 0.00003 -0.00001 0.00002 2.04965 R35 2.04391 0.00000 -0.00000 0.00001 0.00001 2.04392 A1 1.74430 0.00000 0.00023 0.00002 0.00025 1.74455 A2 1.76681 -0.00001 -0.00023 -0.00011 -0.00033 1.76648 A3 2.08439 0.00000 0.00006 0.00001 0.00008 2.08447 A4 1.85580 0.00000 0.00011 -0.00001 0.00010 1.85590 A5 1.98956 -0.00001 -0.00029 -0.00001 -0.00030 1.98925 A6 1.98985 0.00002 0.00013 0.00008 0.00021 1.99006 A7 2.08469 -0.00001 0.00038 -0.00009 0.00030 2.08499 A8 1.95711 -0.00001 0.00032 -0.00010 0.00023 1.95734 A9 1.91227 0.00001 0.00020 -0.00005 0.00016 1.91243 A10 1.86241 0.00001 -0.00062 -0.00001 -0.00063 1.86178 A11 1.85341 -0.00009 -0.00018 0.00035 0.00017 1.85358 A12 1.93078 -0.00001 0.00043 0.00026 0.00069 1.93148 A13 2.06877 0.00001 -0.00028 0.00006 -0.00022 2.06855 A14 2.09513 -0.00002 0.00014 -0.00003 0.00011 2.09524 A15 2.10975 0.00001 0.00009 -0.00005 0.00004 2.10979 A16 2.24688 0.00000 -0.00008 0.00001 -0.00008 2.24680 A17 2.00880 -0.00001 0.00000 -0.00003 -0.00003 2.00877 A18 2.02746 0.00001 0.00008 0.00001 0.00010 2.02756 A19 1.89806 0.00001 -0.00016 0.00009 -0.00007 1.89799 A20 1.91064 0.00001 0.00001 -0.00007 -0.00006 1.91058 A21 1.91098 -0.00001 0.00002 -0.00002 -0.00000 1.91098 A22 1.90554 -0.00002 0.00012 0.00003 0.00015 1.90569 A23 1.91639 0.00000 0.00004 -0.00007 -0.00002 1.91637 A24 1.92203 0.00000 -0.00003 0.00003 -0.00000 1.92203 A25 1.90059 -0.00000 0.00001 0.00015 0.00016 1.90075 A26 1.88904 0.00001 0.00016 -0.00001 0.00015 1.88919 A27 1.93028 0.00002 -0.00002 0.00000 -0.00002 1.93026 A28 2.02147 -0.00002 -0.00032 -0.00010 -0.00042 2.02105 A29 1.84407 -0.00000 0.00006 -0.00008 -0.00002 1.84405 A30 1.87782 0.00000 0.00011 0.00003 0.00014 1.87796 A31 1.91307 0.00001 -0.00014 0.00015 0.00001 1.91309 A32 1.85491 0.00000 0.00035 0.00019 0.00055 1.85546 A33 1.91203 -0.00001 -0.00016 -0.00016 -0.00033 1.91171 A34 1.96630 -0.00001 -0.00008 -0.00005 -0.00014 1.96616 A35 1.90628 -0.00000 -0.00015 -0.00003 -0.00018 1.90611 A36 1.91032 0.00001 0.00018 -0.00010 0.00009 1.91041 A37 1.85694 -0.00010 -0.00085 -0.00003 -0.00088 1.85606 A38 1.92488 0.00009 0.00084 0.00005 0.00089 1.92577 A39 1.93532 0.00001 -0.00017 0.00002 -0.00015 1.93517 A40 1.82196 0.00002 0.00021 0.00012 0.00033 1.82229 A41 1.95866 0.00001 -0.00003 -0.00018 -0.00021 1.95845 A42 1.96045 -0.00002 0.00000 0.00002 0.00002 1.96047 A43 1.98134 0.00002 0.00003 -0.00010 -0.00008 1.98127 A44 1.97625 -0.00001 -0.00022 0.00005 -0.00017 1.97608 A45 1.86355 -0.00002 -0.00044 0.00001 -0.00043 1.86312 A46 1.79838 -0.00003 0.00026 0.00013 0.00040 1.79878 A47 1.93049 0.00001 0.00014 0.00001 0.00015 1.93065 A48 1.91430 0.00003 0.00027 -0.00010 0.00017 1.91447 A49 2.14426 0.00001 -0.00006 0.00001 -0.00005 2.14421 A50 2.14625 -0.00002 0.00002 -0.00005 -0.00004 2.14621 A51 1.99253 0.00001 0.00004 0.00005 0.00009 1.99262 A52 2.10194 0.00001 0.00005 0.00001 0.00006 2.10200 A53 2.21613 -0.00001 -0.00002 0.00001 -0.00001 2.21611 A54 1.96512 -0.00001 -0.00003 -0.00002 -0.00005 1.96507 A55 2.15555 -0.00001 -0.00003 0.00000 -0.00002 2.15553 A56 1.99935 -0.00000 0.00005 -0.00003 0.00002 1.99938 A57 2.12824 0.00001 -0.00003 0.00003 0.00000 2.12824 A58 2.09559 -0.00000 0.00000 0.00001 0.00001 2.09560 A59 2.06584 -0.00000 -0.00014 0.00002 -0.00012 2.06572 A60 2.12172 0.00000 0.00014 -0.00003 0.00011 2.12183 D1 3.06043 -0.00003 0.00088 -0.00024 0.00064 3.06108 D2 1.15776 -0.00002 0.00076 -0.00020 0.00056 1.15831 D3 -1.04199 -0.00004 0.00073 -0.00023 0.00050 -1.04148 D4 -0.71180 -0.00005 -0.00047 -0.00153 -0.00201 -0.71381 D5 1.11931 -0.00007 -0.00061 -0.00164 -0.00225 1.11706 D6 -2.95643 -0.00005 -0.00055 -0.00156 -0.00211 -2.95854 D7 -2.61529 -0.00003 -0.00239 -0.00154 -0.00393 -2.61922 D8 1.85311 -0.00002 -0.00259 -0.00152 -0.00411 1.84900 D9 -0.35415 -0.00003 -0.00240 -0.00155 -0.00395 -0.35810 D10 3.01231 -0.00005 -0.00034 -0.00194 -0.00228 3.01003 D11 0.93170 -0.00004 -0.00040 -0.00199 -0.00239 0.92932 D12 -1.17690 -0.00004 -0.00038 -0.00197 -0.00235 -1.17925 D13 3.00191 0.00004 0.01458 0.00282 0.01740 3.01932 D14 -1.31531 0.00005 0.01478 0.00297 0.01774 -1.29756 D15 0.86751 0.00009 0.01526 0.00304 0.01831 0.88582 D16 1.06642 0.00001 -0.00448 -0.00181 -0.00629 1.06014 D17 -0.97632 0.00004 -0.00468 -0.00194 -0.00663 -0.98295 D18 -3.08482 0.00003 -0.00460 -0.00185 -0.00644 -3.09127 D19 -2.42096 0.00002 0.00207 0.00124 0.00331 -2.41765 D20 -0.20981 -0.00000 0.00179 0.00122 0.00300 -0.20681 D21 1.84319 0.00001 0.00200 0.00125 0.00325 1.84644 D22 2.56864 0.00001 -0.00270 -0.00135 -0.00405 2.56459 D23 0.43910 0.00001 -0.00273 -0.00149 -0.00422 0.43488 D24 -1.62312 0.00000 -0.00306 -0.00140 -0.00446 -1.62758 D25 1.17097 -0.00000 -0.00114 0.00003 -0.00112 1.16985 D26 -0.96200 0.00000 -0.00114 -0.00001 -0.00115 -0.96315 D27 -3.03837 0.00001 -0.00113 0.00006 -0.00107 -3.03944 D28 -1.82404 -0.00001 -0.00067 0.00010 -0.00057 -1.82461 D29 2.32617 -0.00000 -0.00066 0.00006 -0.00060 2.32557 D30 0.24980 0.00001 -0.00065 0.00014 -0.00052 0.24928 D31 0.12034 -0.00001 0.00049 -0.00044 0.00005 0.12038 D32 -3.03925 -0.00001 0.00021 -0.00002 0.00018 -3.03907 D33 3.11408 -0.00001 0.00001 -0.00051 -0.00050 3.11357 D34 -0.04551 -0.00000 -0.00027 -0.00009 -0.00037 -0.04588 D35 3.03972 0.00001 -0.00021 -0.00014 -0.00036 3.03936 D36 -0.11099 0.00001 -0.00041 -0.00001 -0.00043 -0.11142 D37 0.04820 -0.00000 0.00031 -0.00008 0.00023 0.04843 D38 -3.10251 0.00000 0.00011 0.00005 0.00016 -3.10236 D39 -3.13614 0.00001 -0.00019 0.00078 0.00059 -3.13555 D40 0.02347 0.00001 0.00010 0.00035 0.00045 0.02392 D41 -0.00576 -0.00002 -0.00025 -0.00017 -0.00042 -0.00618 D42 -3.12933 -0.00002 0.00003 -0.00059 -0.00056 -3.12989 D43 3.13885 -0.00001 0.00006 -0.00036 -0.00030 3.13855 D44 -0.00052 -0.00001 0.00006 -0.00039 -0.00034 -0.00086 D45 0.00858 0.00002 0.00012 0.00059 0.00071 0.00929 D46 -3.13080 0.00002 0.00012 0.00056 0.00068 -3.13012 D47 1.19535 -0.00001 0.00008 -0.00095 -0.00088 1.19447 D48 -3.02636 0.00000 0.00037 -0.00065 -0.00027 -3.02664 D49 -0.89959 0.00000 0.00045 -0.00083 -0.00038 -0.89997 D50 -3.00404 -0.00000 0.00007 -0.00097 -0.00090 -3.00494 D51 -0.94257 0.00001 0.00036 -0.00066 -0.00030 -0.94287 D52 1.18421 0.00001 0.00044 -0.00084 -0.00040 1.18381 D53 -0.89527 -0.00001 0.00013 -0.00095 -0.00082 -0.89609 D54 1.16620 -0.00000 0.00042 -0.00064 -0.00022 1.16599 D55 -2.99020 0.00000 0.00050 -0.00082 -0.00033 -2.99053 D56 1.93269 0.00006 0.00052 -0.00032 0.00020 1.93289 D57 -0.10333 0.00000 -0.00015 -0.00042 -0.00058 -0.10391 D58 -2.23093 0.00001 -0.00027 -0.00042 -0.00069 -2.23162 D59 -2.21141 0.00005 0.00043 -0.00020 0.00024 -2.21117 D60 2.03575 -0.00001 -0.00024 -0.00030 -0.00054 2.03522 D61 -0.09184 0.00000 -0.00036 -0.00030 -0.00065 -0.09250 D62 -0.15365 0.00004 0.00040 -0.00034 0.00006 -0.15359 D63 -2.18967 -0.00002 -0.00028 -0.00044 -0.00072 -2.19039 D64 1.96592 -0.00001 -0.00039 -0.00044 -0.00083 1.96508 D65 -2.62111 0.00002 0.00260 0.00108 0.00368 -2.61742 D66 -0.47704 0.00000 0.00253 0.00117 0.00369 -0.47335 D67 1.56773 0.00003 0.00305 0.00113 0.00418 1.57191 D68 1.56674 0.00001 0.00259 0.00080 0.00339 1.57013 D69 -2.57239 -0.00001 0.00251 0.00089 0.00340 -2.56899 D70 -0.52761 0.00001 0.00304 0.00085 0.00388 -0.52373 D71 -0.55775 0.00001 0.00270 0.00094 0.00365 -0.55411 D72 1.58631 -0.00001 0.00263 0.00103 0.00366 1.58997 D73 -2.65210 0.00002 0.00315 0.00099 0.00414 -2.64796 D74 0.50311 0.00007 -0.00082 -0.00048 -0.00129 0.50181 D75 -1.64435 0.00007 -0.00090 -0.00047 -0.00137 -1.64572 D76 2.58263 0.00006 -0.00132 -0.00051 -0.00183 2.58080 D77 2.49145 0.00000 -0.00132 -0.00043 -0.00175 2.48971 D78 0.34399 0.00000 -0.00140 -0.00042 -0.00182 0.34217 D79 -1.71220 -0.00001 -0.00183 -0.00046 -0.00229 -1.71449 D80 -1.66531 0.00001 -0.00122 -0.00056 -0.00178 -1.66710 D81 2.47041 0.00001 -0.00131 -0.00055 -0.00186 2.46855 D82 0.41421 -0.00000 -0.00173 -0.00059 -0.00232 0.41189 D83 -3.14038 0.00001 -0.00004 0.00014 0.00010 -3.14028 D84 -0.00727 0.00000 -0.00022 0.00009 -0.00014 -0.00741 D85 -0.00118 0.00001 -0.00004 0.00018 0.00014 -0.00105 D86 3.13193 0.00000 -0.00022 0.00012 -0.00010 3.13183 D87 -0.02253 0.00000 -0.00013 0.00003 -0.00010 -0.02263 D88 3.12782 0.00000 0.00006 0.00009 0.00014 3.12796 D89 3.12884 -0.00000 0.00008 -0.00011 -0.00003 3.12881 D90 -0.00399 0.00000 0.00027 -0.00005 0.00022 -0.00377 Item Value Threshold Converged? Maximum Force 0.000192 0.002500 YES RMS Force 0.000032 0.001667 YES Maximum Displacement 0.016075 0.010000 NO RMS Displacement 0.003711 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607355 0.000000 3 O 1.607538 2.461947 0.000000 4 O 1.626265 2.498967 2.588333 0.000000 5 O 7.080310 5.526283 7.827574 7.570488 0.000000 6 O 5.715346 4.470637 6.840641 6.314865 2.685056 7 O 4.431693 2.892311 5.040716 4.663004 3.270774 8 O 1.474069 2.661761 2.585123 2.601805 7.674617 9 O 5.974289 4.860082 7.006395 5.470927 4.287575 10 O 9.102405 8.124237 9.554269 8.253299 7.414472 11 N 6.481854 5.079320 7.077245 6.281868 3.529722 12 N 7.345103 6.276898 8.047525 6.621352 5.572147 13 C 2.636944 1.444366 3.846479 3.074982 4.635381 14 C 5.823616 4.280556 6.447531 5.975847 2.380979 15 C 3.922283 2.403311 4.819315 4.440692 3.178743 16 C 6.282758 4.779442 7.165623 6.525847 1.429457 17 C 5.163400 3.793280 6.251868 5.512071 2.446649 18 C 6.440614 5.233277 7.240678 5.945348 4.332687 19 C 8.213291 7.119829 8.694861 7.513965 6.229631 20 C 7.352042 5.972701 7.702776 7.135993 4.354986 21 C 8.157331 6.912227 8.471334 7.712107 5.609159 22 H 2.155862 3.309577 3.126110 0.971685 8.335793 23 H 2.169462 2.496574 0.971838 2.815231 7.557981 24 H 7.618996 6.125028 8.481256 8.117588 0.970987 25 H 5.967575 4.633957 6.915324 6.737318 2.311472 26 H 7.579037 6.661733 8.386823 6.686677 6.269887 27 H 2.838342 2.083698 4.227638 3.457629 4.960147 28 H 2.946410 2.082957 4.219526 2.763806 5.030742 29 H 6.405221 4.820871 6.823946 6.715074 2.308225 30 H 4.087425 2.579291 4.775487 4.952823 3.188300 31 H 7.019962 5.593215 7.992986 7.067938 2.085846 32 H 5.192434 4.021572 6.450404 5.268730 3.317968 33 H 7.556609 6.107969 7.760448 7.547406 4.180171 34 H 8.953867 7.723816 9.120882 8.530778 6.364365 6 7 8 9 10 6 O 0.000000 7 O 3.597364 0.000000 8 O 5.869146 5.458086 0.000000 9 O 4.338435 3.009555 6.826782 0.000000 10 O 8.592037 6.041384 10.337192 4.572596 0.000000 11 N 4.820000 2.342898 7.570575 2.306220 4.059600 12 N 6.392136 4.157949 8.452507 2.286850 2.287032 13 C 3.295651 2.405099 3.294461 3.792582 7.645160 14 C 3.634600 1.414317 6.784292 2.780458 5.519575 15 C 2.474295 1.430569 4.621806 3.451308 7.230782 16 C 2.474395 2.398121 6.962506 2.876015 6.406755 17 C 1.412124 2.382183 5.636638 3.038721 7.243654 18 C 5.028122 2.957142 7.469047 1.221748 3.591774 19 C 7.452832 4.878093 9.433616 3.620616 1.218490 20 C 6.043133 3.296874 8.557077 3.549369 3.576367 21 C 7.217800 4.435045 9.421875 4.070830 2.395318 22 H 6.867402 5.544930 2.618043 6.084990 8.912681 23 H 6.899337 4.621944 3.410042 6.695695 8.879966 24 H 2.540464 4.069496 8.069646 4.676385 8.000914 25 H 0.972850 3.653838 6.161708 4.915974 8.909490 26 H 6.791547 4.834284 8.617810 2.476745 2.482789 27 H 3.033192 3.344122 2.965756 4.423839 8.560771 28 H 3.828056 2.593377 3.714174 3.114312 6.932768 29 H 4.155696 2.071772 7.387626 3.828576 5.926440 30 H 2.568154 2.076799 4.666308 4.500621 8.086624 31 H 3.052558 3.202261 7.684693 2.554437 6.002037 32 H 2.017456 2.891602 5.614486 2.494775 6.997882 33 H 6.144701 3.431108 8.756985 4.384583 4.508763 34 H 8.153767 5.291991 10.266468 5.152371 2.702404 11 12 13 14 15 11 N 0.000000 12 N 2.335337 0.000000 13 C 4.420594 5.573373 0.000000 14 C 1.465006 3.684435 3.588683 0.000000 15 C 3.496117 5.160506 1.511952 2.339850 0.000000 16 C 2.549217 4.377989 3.729169 1.543896 2.423199 17 C 3.515361 5.042935 2.544054 2.444830 1.544955 18 C 1.402456 1.379417 4.400101 2.464772 3.848296 19 C 2.844068 1.414202 6.605803 4.304182 6.082462 20 C 1.382880 2.678562 5.552384 2.467285 4.614081 21 C 2.406779 2.387626 6.526284 3.728125 5.765669 22 H 7.112108 7.289258 3.760412 6.827886 5.209787 23 H 6.526918 7.508830 3.896835 5.994467 4.671697 24 H 4.263470 6.109900 5.108152 3.222709 3.752903 25 H 4.964755 6.797383 3.677993 3.628195 2.622264 26 H 3.242524 1.014316 5.894103 4.483168 5.681000 27 H 5.297318 6.411122 1.095743 4.375809 2.139081 28 H 4.147287 4.860485 1.094390 3.664924 2.145848 29 H 2.052863 4.387661 4.344056 1.096055 2.983910 30 H 4.214688 6.103693 2.143571 2.874887 1.101359 31 H 2.614858 3.981497 4.431629 2.203004 3.319916 32 H 3.699502 4.721623 2.613111 3.004431 2.182166 33 H 2.082173 3.760404 5.819683 2.585604 4.729743 34 H 3.388228 3.377849 7.455191 4.591699 6.664971 16 17 18 19 20 16 C 0.000000 17 C 1.550015 0.000000 18 C 3.061252 3.670603 0.000000 19 C 5.232478 6.105428 2.518705 0.000000 20 C 3.694621 4.796951 2.422838 2.430593 0.000000 21 C 4.863902 5.921321 2.849108 1.455726 1.349234 22 H 7.267256 6.159212 6.659834 8.236242 8.008591 23 H 6.891307 6.165230 6.774902 8.034418 7.019505 24 H 1.944881 2.701084 4.880868 6.850975 5.149228 25 H 2.586797 1.925403 5.424429 7.729399 6.054448 26 H 4.994001 5.476252 2.029388 2.072223 3.692798 27 H 4.171757 2.730723 5.204086 7.529350 6.500391 28 H 3.881244 2.841765 3.812625 5.977260 5.313201 29 H 2.146684 3.206101 3.335676 4.718342 2.473174 30 H 2.921592 2.175666 4.796211 6.910543 5.172303 31 H 1.092749 2.209869 2.790211 4.902533 3.761417 32 H 2.174870 1.090266 3.428156 5.945779 5.070378 33 H 3.855782 5.024548 3.363803 3.433444 1.084630 34 H 5.771622 6.889854 3.930656 2.187386 2.125652 21 22 23 24 25 21 C 0.000000 22 H 8.538840 0.000000 23 H 7.741970 3.532176 0.000000 24 H 6.339330 8.819115 8.290115 0.000000 25 H 7.312082 7.356159 6.930588 2.231975 0.000000 26 H 3.307885 7.245532 7.913187 6.716750 7.310432 27 H 7.499377 3.921862 4.502066 5.255436 3.511246 28 H 6.115754 3.407945 4.199779 5.493338 4.369561 29 H 3.822199 7.610592 6.304286 3.260686 3.895051 30 H 6.412776 5.723438 4.667005 3.766068 2.338747 31 H 4.736726 7.753827 7.715847 2.259480 3.351582 32 H 6.025948 5.810955 6.413265 3.441611 2.811045 33 H 2.131950 8.465568 7.046728 5.043778 5.982547 34 H 1.081596 9.374841 8.328321 7.115927 8.172528 26 27 28 29 30 26 H 0.000000 27 H 6.650910 0.000000 28 H 5.048217 1.795410 0.000000 29 H 5.284167 5.117518 4.582453 0.000000 30 H 6.696115 2.516588 3.049537 3.157705 0.000000 31 H 4.494977 4.829763 4.360229 2.857220 3.954352 32 H 4.964226 2.709661 2.531276 3.949557 3.042454 33 H 4.774156 6.757519 5.773726 2.118133 5.064955 34 H 4.220389 8.454336 7.089953 4.487562 7.222571 31 32 33 34 31 H 0.000000 32 H 2.369459 0.000000 33 H 4.121392 5.505177 0.000000 34 H 5.679328 7.061269 2.489317 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.969987 -1.092330 0.081221 2 8 0 -2.675850 -0.253302 0.533803 3 8 0 -4.353879 -1.786751 1.479286 4 8 0 -3.290634 -2.252137 -0.834238 5 8 0 1.400310 3.471258 0.762656 6 8 0 -0.732923 3.521471 -0.867165 7 8 0 0.108851 0.467163 0.836842 8 8 0 -5.093843 -0.395272 -0.569885 9 8 0 1.625426 -0.019504 -1.716700 10 8 0 4.927042 -2.931279 -0.479956 11 7 0 2.390755 0.097280 0.455692 12 7 0 3.278643 -1.451805 -1.049563 13 6 0 -1.918003 0.473621 -0.457884 14 6 0 1.378002 1.091081 0.820293 15 6 0 -0.879103 1.316713 0.246304 16 6 0 1.294574 2.332085 -0.094346 17 6 0 -0.122361 2.256909 -0.718196 18 6 0 2.370151 -0.434828 -0.841737 19 6 0 4.187049 -2.028079 -0.131591 20 6 0 3.227567 -0.426083 1.424297 21 6 0 4.104763 -1.424212 1.190419 22 1 0 -3.914915 -2.528532 -1.525650 23 1 0 -3.569305 -2.095224 1.962769 24 1 0 1.461697 4.249495 0.185252 25 1 0 -0.740258 3.925317 0.017872 26 1 0 3.283060 -1.839835 -1.986712 27 1 0 -2.590236 1.128519 -1.023450 28 1 0 -1.426064 -0.233951 -1.132441 29 1 0 1.650767 1.436858 1.823973 30 1 0 -1.368559 1.913648 1.031857 31 1 0 2.081865 2.340431 -0.852109 32 1 0 -0.062372 1.817678 -1.714266 33 1 0 3.132679 0.037467 2.400278 34 1 0 4.753839 -1.801683 1.968921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3889294 0.1557435 0.1253184 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.4604247580 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1478.73200143 A.U. after 9 cycles Convg = 0.5340D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000258861 RMS 0.000029155 Step number 35 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.42D+00 RLast= 3.76D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00076 0.00208 0.00269 0.00300 0.00395 Eigenvalues --- 0.00740 0.01311 0.01789 0.01883 0.02469 Eigenvalues --- 0.02613 0.02638 0.02678 0.02748 0.02795 Eigenvalues --- 0.02950 0.03243 0.03691 0.04117 0.04255 Eigenvalues --- 0.04411 0.05003 0.05274 0.05330 0.05473 Eigenvalues --- 0.05842 0.06000 0.06096 0.06242 0.06628 Eigenvalues --- 0.07375 0.07855 0.08867 0.11552 0.12010 Eigenvalues --- 0.13794 0.14200 0.14264 0.14798 0.15413 Eigenvalues --- 0.15597 0.15983 0.16011 0.16082 0.16352 Eigenvalues --- 0.16882 0.17465 0.18624 0.19489 0.19992 Eigenvalues --- 0.20918 0.21456 0.21878 0.22143 0.22347 Eigenvalues --- 0.23123 0.23515 0.24627 0.24952 0.25343 Eigenvalues --- 0.26034 0.27887 0.28623 0.31411 0.33704 Eigenvalues --- 0.33975 0.34081 0.34245 0.34299 0.35113 Eigenvalues --- 0.37347 0.37514 0.39050 0.41314 0.43232 Eigenvalues --- 0.44805 0.46556 0.48418 0.48660 0.49517 Eigenvalues --- 0.51100 0.51828 0.52160 0.53213 0.56221 Eigenvalues --- 0.59637 0.61033 0.61196 0.66787 0.76857 Eigenvalues --- 0.77254 0.85904 0.93869 0.96064 0.99026 Eigenvalues --- 1.029231000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 3.08525 -0.86132 -1.80681 0.04609 1.42804 DIIS coeff's: -0.48459 -0.83878 0.30073 0.53974 -0.32671 DIIS coeff's: 0.03024 -0.15522 0.11192 -0.12588 0.06130 DIIS coeff's: 0.11858 -0.07092 -0.05166 Cosine: 0.613 > 0.500 Length: 3.046 GDIIS step was calculated using 18 of the last 35 vectors. Iteration 1 RMS(Cart)= 0.00651178 RMS(Int)= 0.00004521 Iteration 2 RMS(Cart)= 0.00005115 RMS(Int)= 0.00001124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001124 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03746 0.00026 0.00004 0.00008 0.00011 3.03757 R2 3.03781 0.00011 0.00012 0.00006 0.00018 3.03798 R3 3.07320 -0.00016 0.00007 -0.00010 -0.00003 3.07317 R4 2.78559 -0.00006 0.00001 -0.00006 -0.00005 2.78554 R5 2.72946 -0.00003 -0.00013 0.00001 -0.00012 2.72934 R6 1.83651 -0.00003 0.00004 -0.00004 0.00000 1.83651 R7 1.83622 -0.00004 -0.00002 0.00001 -0.00000 1.83621 R8 2.70128 -0.00007 -0.00038 -0.00012 -0.00050 2.70078 R9 1.83490 0.00001 0.00021 -0.00008 0.00013 1.83503 R10 2.66853 0.00001 0.00044 -0.00002 0.00042 2.66895 R11 1.83842 -0.00003 -0.00007 -0.00003 -0.00010 1.83832 R12 2.67267 0.00000 -0.00021 0.00001 -0.00020 2.67247 R13 2.70338 0.00000 0.00017 -0.00006 0.00010 2.70348 R14 2.30877 0.00002 0.00023 -0.00000 0.00022 2.30899 R15 2.30261 0.00002 -0.00005 0.00003 -0.00003 2.30259 R16 2.76846 0.00001 0.00035 0.00000 0.00035 2.76881 R17 2.65026 -0.00005 -0.00065 0.00003 -0.00063 2.64963 R18 2.61327 0.00003 0.00014 -0.00004 0.00010 2.61337 R19 2.60672 0.00000 0.00011 -0.00002 0.00009 2.60681 R20 2.67245 -0.00006 0.00002 -0.00010 -0.00009 2.67237 R21 1.91678 -0.00000 -0.00002 -0.00001 -0.00002 1.91676 R22 2.85718 -0.00001 0.00029 -0.00008 0.00021 2.85739 R23 2.07065 0.00000 0.00006 -0.00001 0.00006 2.07071 R24 2.06810 0.00000 -0.00004 -0.00001 -0.00005 2.06804 R25 2.91754 -0.00001 -0.00037 -0.00016 -0.00052 2.91702 R26 2.07124 -0.00000 -0.00012 -0.00000 -0.00012 2.07112 R27 2.91954 -0.00004 -0.00004 0.00001 -0.00004 2.91951 R28 2.08127 0.00000 -0.00006 0.00003 -0.00004 2.08123 R29 2.92910 -0.00001 0.00023 -0.00012 0.00012 2.92922 R30 2.06500 0.00000 0.00024 -0.00007 0.00017 2.06516 R31 2.06030 0.00000 -0.00011 0.00003 -0.00008 2.06022 R32 2.75092 -0.00002 0.00032 -0.00012 0.00019 2.75111 R33 2.54968 -0.00001 -0.00005 0.00000 -0.00005 2.54963 R34 2.04965 -0.00001 -0.00000 -0.00002 -0.00002 2.04963 R35 2.04392 -0.00000 -0.00000 -0.00001 -0.00001 2.04391 A1 1.74455 -0.00000 0.00037 0.00007 0.00045 1.74500 A2 1.76648 -0.00000 -0.00053 -0.00021 -0.00074 1.76574 A3 2.08447 -0.00001 -0.00007 0.00007 0.00000 2.08447 A4 1.85590 -0.00000 0.00013 -0.00002 0.00011 1.85601 A5 1.98925 0.00001 -0.00043 -0.00004 -0.00047 1.98878 A6 1.99006 0.00001 0.00052 0.00010 0.00062 1.99068 A7 2.08499 -0.00005 0.00021 -0.00025 -0.00004 2.08495 A8 1.95734 -0.00003 0.00017 -0.00016 0.00001 1.95735 A9 1.91243 0.00001 0.00015 0.00034 0.00050 1.91293 A10 1.86178 -0.00003 -0.00072 -0.00053 -0.00125 1.86052 A11 1.85358 0.00001 0.00077 -0.00031 0.00046 1.85403 A12 1.93148 -0.00002 0.00151 -0.00015 0.00129 1.93277 A13 2.06855 0.00003 -0.00000 0.00008 0.00005 2.06860 A14 2.09524 -0.00002 0.00010 -0.00007 -0.00000 2.09524 A15 2.10979 -0.00001 -0.00001 0.00004 0.00001 2.10980 A16 2.24680 0.00001 -0.00016 0.00003 -0.00014 2.24666 A17 2.00877 -0.00001 -0.00013 0.00001 -0.00012 2.00865 A18 2.02756 0.00000 0.00027 -0.00004 0.00022 2.02778 A19 1.89799 0.00001 -0.00005 0.00000 -0.00004 1.89795 A20 1.91058 0.00001 0.00000 0.00014 0.00014 1.91072 A21 1.91098 -0.00000 0.00000 0.00006 0.00007 1.91104 A22 1.90569 -0.00002 -0.00004 0.00000 -0.00004 1.90565 A23 1.91637 0.00000 0.00006 -0.00016 -0.00010 1.91627 A24 1.92203 0.00000 0.00002 -0.00004 -0.00002 1.92200 A25 1.90075 -0.00001 0.00020 0.00001 0.00022 1.90097 A26 1.88919 0.00001 0.00011 0.00018 0.00026 1.88945 A27 1.93026 0.00000 -0.00013 -0.00007 -0.00019 1.93007 A28 2.02105 0.00001 -0.00035 -0.00010 -0.00043 2.02062 A29 1.84405 -0.00000 -0.00007 -0.00007 -0.00015 1.84390 A30 1.87796 -0.00000 0.00023 0.00004 0.00026 1.87823 A31 1.91309 -0.00001 0.00001 -0.00012 -0.00009 1.91299 A32 1.85546 0.00001 0.00097 0.00009 0.00102 1.85648 A33 1.91171 -0.00000 -0.00076 0.00001 -0.00074 1.91097 A34 1.96616 -0.00001 -0.00034 0.00001 -0.00032 1.96585 A35 1.90611 0.00001 -0.00022 -0.00002 -0.00026 1.90585 A36 1.91041 -0.00000 0.00035 0.00004 0.00039 1.91080 A37 1.85606 -0.00000 -0.00092 0.00021 -0.00072 1.85534 A38 1.92577 0.00001 0.00084 -0.00005 0.00080 1.92657 A39 1.93517 0.00000 -0.00019 0.00027 0.00005 1.93522 A40 1.82229 -0.00001 0.00048 -0.00007 0.00039 1.82268 A41 1.95845 0.00001 -0.00006 -0.00017 -0.00023 1.95822 A42 1.96047 -0.00001 -0.00011 -0.00018 -0.00029 1.96018 A43 1.98127 -0.00001 -0.00008 -0.00005 -0.00011 1.98116 A44 1.97608 0.00000 -0.00039 -0.00006 -0.00045 1.97563 A45 1.86312 -0.00000 -0.00060 -0.00011 -0.00072 1.86240 A46 1.79878 0.00000 0.00072 0.00003 0.00071 1.79949 A47 1.93065 0.00001 0.00033 0.00015 0.00048 1.93113 A48 1.91447 -0.00000 0.00010 0.00006 0.00017 1.91464 A49 2.14421 0.00002 0.00002 0.00004 0.00006 2.14427 A50 2.14621 -0.00002 -0.00030 0.00003 -0.00027 2.14594 A51 1.99262 0.00001 0.00028 -0.00007 0.00022 1.99284 A52 2.10200 0.00000 0.00016 -0.00003 0.00013 2.10213 A53 2.21611 -0.00001 -0.00006 -0.00001 -0.00007 2.21604 A54 1.96507 0.00000 -0.00010 0.00004 -0.00006 1.96501 A55 2.15553 -0.00001 -0.00005 -0.00003 -0.00008 2.15546 A56 1.99938 -0.00000 0.00004 -0.00003 -0.00000 1.99937 A57 2.12824 0.00001 0.00002 0.00006 0.00008 2.12832 A58 2.09560 0.00000 0.00003 -0.00001 0.00002 2.09562 A59 2.06572 0.00001 -0.00018 0.00007 -0.00011 2.06561 A60 2.12183 -0.00001 0.00016 -0.00007 0.00009 2.12192 D1 3.06108 -0.00003 0.00102 -0.00028 0.00074 3.06181 D2 1.15831 -0.00003 0.00092 -0.00023 0.00069 1.15900 D3 -1.04148 -0.00003 0.00072 -0.00023 0.00049 -1.04100 D4 -0.71381 -0.00006 -0.00519 -0.00188 -0.00707 -0.72088 D5 1.11706 -0.00006 -0.00559 -0.00209 -0.00768 1.10939 D6 -2.95854 -0.00005 -0.00512 -0.00200 -0.00712 -2.96566 D7 -2.61922 -0.00001 -0.00739 -0.00144 -0.00883 -2.62805 D8 1.84900 -0.00001 -0.00764 -0.00144 -0.00908 1.83991 D9 -0.35810 -0.00002 -0.00754 -0.00144 -0.00899 -0.36709 D10 3.01003 -0.00005 -0.00608 -0.00150 -0.00758 3.00245 D11 0.92932 -0.00003 -0.00600 -0.00159 -0.00759 0.92172 D12 -1.17925 -0.00004 -0.00603 -0.00166 -0.00769 -1.18694 D13 3.01932 0.00001 0.02477 0.00054 0.02535 3.04466 D14 -1.29756 0.00000 0.02529 0.00054 0.02581 -1.27176 D15 0.88582 0.00000 0.02560 0.00046 0.02606 0.91188 D16 1.06014 -0.00002 -0.01264 -0.00029 -0.01294 1.04720 D17 -0.98295 -0.00001 -0.01323 -0.00025 -0.01346 -0.99641 D18 -3.09127 -0.00001 -0.01269 -0.00021 -0.01291 -3.10418 D19 -2.41765 -0.00000 0.00731 0.00026 0.00758 -2.41007 D20 -0.20681 0.00001 0.00709 0.00026 0.00737 -0.19944 D21 1.84644 0.00001 0.00735 0.00038 0.00774 1.85418 D22 2.56459 -0.00001 -0.00812 -0.00026 -0.00839 2.55620 D23 0.43488 -0.00000 -0.00830 -0.00026 -0.00857 0.42631 D24 -1.62758 -0.00001 -0.00886 -0.00036 -0.00922 -1.63680 D25 1.16985 0.00000 -0.00159 0.00049 -0.00112 1.16874 D26 -0.96315 -0.00000 -0.00165 0.00031 -0.00133 -0.96448 D27 -3.03944 -0.00000 -0.00168 0.00037 -0.00130 -3.04074 D28 -1.82461 -0.00001 -0.00165 0.00009 -0.00157 -1.82618 D29 2.32557 -0.00001 -0.00170 -0.00009 -0.00179 2.32379 D30 0.24928 -0.00001 -0.00174 -0.00003 -0.00176 0.24752 D31 0.12038 -0.00002 -0.00071 -0.00050 -0.00120 0.11918 D32 -3.03907 -0.00001 -0.00084 -0.00039 -0.00122 -3.04028 D33 3.11357 -0.00001 -0.00064 -0.00011 -0.00074 3.11283 D34 -0.04588 -0.00000 -0.00077 0.00001 -0.00076 -0.04663 D35 3.03936 0.00001 0.00032 0.00022 0.00055 3.03991 D36 -0.11142 0.00001 0.00032 0.00026 0.00059 -0.11083 D37 0.04843 -0.00000 0.00028 -0.00020 0.00008 0.04850 D38 -3.10236 -0.00000 0.00028 -0.00015 0.00012 -3.10223 D39 -3.13555 0.00001 0.00112 0.00046 0.00159 -3.13396 D40 0.02392 0.00001 0.00125 0.00034 0.00160 0.02552 D41 -0.00618 -0.00001 -0.00217 0.00012 -0.00204 -0.00823 D42 -3.12989 -0.00001 -0.00205 0.00001 -0.00204 -3.13193 D43 3.13855 -0.00001 -0.00108 -0.00039 -0.00148 3.13708 D44 -0.00086 -0.00001 -0.00109 -0.00046 -0.00155 -0.00241 D45 0.00929 0.00001 0.00225 -0.00005 0.00220 0.01149 D46 -3.13012 0.00001 0.00224 -0.00012 0.00212 -3.12800 D47 1.19447 -0.00000 -0.00001 -0.00017 -0.00016 1.19431 D48 -3.02664 0.00000 0.00100 -0.00013 0.00085 -3.02578 D49 -0.89997 0.00000 0.00106 -0.00009 0.00096 -0.89901 D50 -3.00494 0.00000 -0.00006 0.00000 -0.00004 -3.00498 D51 -0.94287 0.00001 0.00095 0.00004 0.00098 -0.94189 D52 1.18381 0.00001 0.00101 0.00008 0.00108 1.18489 D53 -0.89609 -0.00001 -0.00003 -0.00015 -0.00015 -0.89625 D54 1.16599 -0.00000 0.00098 -0.00011 0.00086 1.16685 D55 -2.99053 -0.00000 0.00104 -0.00007 0.00097 -2.98956 D56 1.93289 0.00000 -0.00218 -0.00016 -0.00235 1.93053 D57 -0.10391 -0.00000 -0.00297 -0.00016 -0.00312 -0.10704 D58 -2.23162 0.00000 -0.00311 0.00021 -0.00290 -2.23452 D59 -2.21117 -0.00000 -0.00208 -0.00007 -0.00216 -2.21333 D60 2.03522 -0.00001 -0.00286 -0.00007 -0.00293 2.03229 D61 -0.09250 -0.00000 -0.00300 0.00029 -0.00271 -0.09520 D62 -0.15359 -0.00000 -0.00222 -0.00020 -0.00242 -0.15601 D63 -2.19039 -0.00001 -0.00301 -0.00020 -0.00319 -2.19358 D64 1.96508 -0.00000 -0.00315 0.00017 -0.00297 1.96212 D65 -2.61742 -0.00001 0.00617 0.00017 0.00635 -2.61108 D66 -0.47335 -0.00001 0.00612 0.00009 0.00621 -0.46714 D67 1.57191 -0.00000 0.00676 0.00025 0.00701 1.57892 D68 1.57013 0.00000 0.00573 0.00026 0.00598 1.57611 D69 -2.56899 0.00000 0.00568 0.00017 0.00585 -2.56314 D70 -0.52373 0.00000 0.00632 0.00033 0.00664 -0.51708 D71 -0.55411 -0.00000 0.00599 0.00026 0.00625 -0.54786 D72 1.58997 -0.00000 0.00594 0.00017 0.00611 1.59608 D73 -2.64796 0.00000 0.00659 0.00033 0.00691 -2.64105 D74 0.50181 0.00000 -0.00120 -0.00025 -0.00145 0.50037 D75 -1.64572 0.00001 -0.00136 -0.00017 -0.00154 -1.64726 D76 2.58080 -0.00000 -0.00216 -0.00038 -0.00254 2.57826 D77 2.48971 -0.00000 -0.00164 -0.00007 -0.00171 2.48799 D78 0.34217 0.00000 -0.00180 0.00001 -0.00180 0.34037 D79 -1.71449 -0.00001 -0.00260 -0.00020 -0.00281 -1.71730 D80 -1.66710 -0.00000 -0.00146 -0.00043 -0.00190 -1.66900 D81 2.46855 0.00001 -0.00163 -0.00035 -0.00199 2.46656 D82 0.41189 -0.00000 -0.00242 -0.00056 -0.00299 0.40890 D83 -3.14028 0.00001 0.00044 0.00016 0.00059 -3.13969 D84 -0.00741 0.00001 -0.00001 0.00024 0.00023 -0.00717 D85 -0.00105 0.00000 0.00044 0.00023 0.00067 -0.00038 D86 3.13183 0.00000 -0.00000 0.00031 0.00031 3.13214 D87 -0.02263 0.00000 -0.00011 0.00007 -0.00004 -0.02267 D88 3.12796 0.00000 0.00035 -0.00002 0.00033 3.12829 D89 3.12881 0.00000 -0.00012 0.00002 -0.00009 3.12872 D90 -0.00377 -0.00000 0.00034 -0.00007 0.00028 -0.00350 Item Value Threshold Converged? Maximum Force 0.000259 0.002500 YES RMS Force 0.000029 0.001667 YES Maximum Displacement 0.026256 0.010000 NO RMS Displacement 0.006510 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607415 0.000000 3 O 1.607632 2.462527 0.000000 4 O 1.626251 2.498246 2.588505 0.000000 5 O 7.082525 5.529317 7.831810 7.574234 0.000000 6 O 5.715038 4.472298 6.840931 6.316894 2.685114 7 O 4.433927 2.892168 5.043113 4.670136 3.268691 8 O 1.474042 2.661793 2.584786 2.602292 7.673536 9 O 5.958271 4.843331 6.992473 5.456807 4.288812 10 O 9.092519 8.112782 9.547103 8.243719 7.414654 11 N 6.478638 5.074197 7.076501 6.280824 3.529566 12 N 7.333746 6.264128 8.038638 6.610968 5.572320 13 C 2.636917 1.444305 3.846943 3.074441 4.637286 14 C 5.824788 4.280479 6.450576 5.979751 2.379910 15 C 3.921834 2.403316 4.819948 4.442881 3.180871 16 C 6.282482 4.779318 7.167209 6.527717 1.429193 17 C 5.162344 3.793038 6.252014 5.513504 2.447169 18 C 6.429943 5.221030 7.232213 5.936525 4.333071 19 C 8.205348 7.109994 8.689738 7.506855 6.229640 20 C 7.352602 5.970910 7.706542 7.138236 4.354264 21 C 8.155419 6.907801 8.472775 7.711459 5.608590 22 H 2.156192 3.311091 3.122602 0.971683 8.343220 23 H 2.169554 2.499941 0.971838 2.812002 7.568498 24 H 7.604560 6.112839 8.469517 8.107598 0.971054 25 H 5.958126 4.627516 6.906299 6.731637 2.320954 26 H 7.561971 6.644298 8.371936 6.669719 6.270620 27 H 2.835338 2.083769 4.226479 3.452056 4.963776 28 H 2.949895 2.082929 4.221642 2.766960 5.029537 29 H 6.410830 4.825577 6.831986 6.722493 2.307419 30 H 4.084159 2.578653 4.774030 4.952506 3.195392 31 H 7.017915 5.591254 7.993018 7.067674 2.085716 32 H 5.190686 4.020418 6.450062 5.269758 3.317785 33 H 7.561952 6.110958 7.769507 7.554215 4.178886 34 H 8.954255 7.721401 9.125108 8.532166 6.363687 6 7 8 9 10 6 O 0.000000 7 O 3.596657 0.000000 8 O 5.865345 5.457711 0.000000 9 O 4.336153 3.008029 6.809430 0.000000 10 O 8.590056 6.042117 10.326345 4.572598 0.000000 11 N 4.818851 2.343148 7.565313 2.306063 4.059590 12 N 6.389919 4.158460 8.440007 2.286826 2.287063 13 C 3.298773 2.405155 3.294221 3.774543 7.632177 14 C 3.634126 1.414211 6.782764 2.780342 5.519782 15 C 2.474374 1.430622 4.618447 3.442751 7.226997 16 C 2.474267 2.398037 6.959178 2.877030 6.406158 17 C 1.412346 2.383117 5.632438 3.034896 7.241003 18 C 5.026157 2.956739 7.457001 1.221867 3.591782 19 C 7.450990 4.878904 9.424469 3.620546 1.218476 20 C 6.042294 3.297906 8.555534 3.549296 3.576398 21 C 7.216527 4.436156 9.418275 4.070741 2.395356 22 H 6.874456 5.554953 2.620721 6.075781 8.904678 23 H 6.905358 4.628740 3.410251 6.684138 8.873046 24 H 2.520436 4.061309 8.049241 4.680203 8.012308 25 H 0.972796 3.648580 6.147881 4.915832 8.911424 26 H 6.788860 4.833774 8.599931 2.476473 2.483077 27 H 3.037544 3.344202 2.962377 4.404270 8.546044 28 H 3.832195 2.593368 3.719342 3.092106 6.914098 29 H 4.156391 2.071499 7.390363 3.828532 5.926335 30 H 2.566806 2.076301 4.658674 4.494310 8.086860 31 H 3.053087 3.203085 7.679817 2.558664 6.000975 32 H 2.017085 2.896250 5.609487 2.491914 6.995511 33 H 6.144416 3.432259 8.759844 4.384454 4.508811 34 H 8.152751 5.293303 10.265143 5.152273 2.702319 11 12 13 14 15 11 N 0.000000 12 N 2.335261 0.000000 13 C 4.413343 5.559181 0.000000 14 C 1.465191 3.684604 3.586955 0.000000 15 C 3.494452 5.155502 1.512064 2.340850 0.000000 16 C 2.548796 4.377557 3.727882 1.543623 2.423915 17 C 3.513967 5.039894 2.543862 2.445036 1.544936 18 C 1.402126 1.379464 4.386363 2.464686 3.842774 19 C 2.844063 1.414156 6.594112 4.304405 6.079215 20 C 1.382934 2.678583 5.547707 2.467490 4.614529 21 C 2.406755 2.387626 6.519098 3.728305 5.764932 22 H 7.113990 7.281901 3.764602 6.834856 5.215536 23 H 6.529630 7.501104 3.899767 6.002343 4.677647 24 H 4.269683 6.118252 5.095365 3.222544 3.740931 25 H 4.966721 6.798507 3.674252 3.629394 2.617001 26 H 3.242323 1.014304 5.876119 4.483079 5.673823 27 H 5.290060 6.395298 1.095773 4.374581 2.139171 28 H 4.135272 4.840950 1.094361 3.659909 2.145852 29 H 2.052864 4.387580 4.346402 1.095990 2.988107 30 H 4.217399 6.102041 2.143467 2.879775 1.101340 31 H 2.614070 3.981360 4.428275 2.202666 3.319901 32 H 3.699102 4.719103 2.611436 3.006145 2.182463 33 H 2.082211 3.760412 5.819076 2.585725 4.732570 34 H 3.388254 3.377803 7.449546 4.591933 6.665284 16 17 18 19 20 16 C 0.000000 17 C 1.550076 0.000000 18 C 3.061251 3.667690 0.000000 19 C 5.231813 6.103003 2.518623 0.000000 20 C 3.693699 4.796154 2.422606 2.430675 0.000000 21 C 4.862902 5.919858 2.848903 1.455827 1.349208 22 H 7.273224 6.165403 6.654828 8.231144 8.012709 23 H 6.898161 6.170441 6.768625 8.030341 7.026651 24 H 1.943840 2.688389 4.887084 6.861361 5.157521 25 H 2.592706 1.925871 5.425309 7.731335 6.057102 26 H 4.993923 5.472424 2.029344 2.072310 3.692787 27 H 4.170794 2.730008 5.189449 7.516379 6.495799 28 H 3.877514 2.841835 3.794029 5.959821 5.302945 29 H 2.146596 3.207637 3.335431 4.718263 2.472991 30 H 2.925845 2.175924 4.793944 6.911479 5.177990 31 H 1.092838 2.209789 2.791389 4.901283 3.759059 32 H 2.175014 1.090223 3.426242 5.943760 5.070244 33 H 3.854657 5.024686 3.363524 3.433545 1.084619 34 H 5.770549 6.888765 3.930444 2.187402 2.125675 21 22 23 24 25 21 C 0.000000 22 H 8.539770 0.000000 23 H 7.745619 3.524571 0.000000 24 H 6.349428 8.812615 8.286655 0.000000 25 H 7.314630 7.354660 6.928894 2.221856 0.000000 26 H 3.307968 7.231729 7.898830 6.725283 7.310923 27 H 7.491746 3.921277 4.503900 5.241494 3.509002 28 H 6.102635 3.417531 4.201252 5.481235 4.367611 29 H 3.821996 7.620327 6.317896 3.262541 3.898282 30 H 6.417108 5.725470 4.673227 3.755034 2.330807 31 H 4.734335 7.758058 7.720523 2.266872 3.360120 32 H 6.024970 5.817381 6.417069 3.430870 2.811153 33 H 2.131961 8.473770 7.060168 5.051078 5.985632 34 H 1.081590 9.377222 8.334743 7.126833 8.175511 26 27 28 29 30 26 H 0.000000 27 H 6.630560 0.000000 28 H 5.025122 1.795396 0.000000 29 H 5.283976 5.121074 4.580328 0.000000 30 H 6.691618 2.516875 3.049342 3.167674 0.000000 31 H 4.496174 4.826094 4.354081 2.856044 3.957796 32 H 4.960749 2.704615 2.531575 3.951710 3.041707 33 H 4.774119 6.757533 5.767404 2.117845 5.073796 34 H 4.220448 8.448402 7.078092 4.487413 7.228424 31 32 33 34 31 H 0.000000 32 H 2.368902 0.000000 33 H 4.118357 5.505865 0.000000 34 H 5.676488 7.060531 2.489432 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.967204 -1.091104 0.082289 2 8 0 -2.670874 -0.255014 0.534246 3 8 0 -4.353819 -1.783338 1.480796 4 8 0 -3.289691 -2.253197 -0.831610 5 8 0 1.405447 3.474300 0.755990 6 8 0 -0.731007 3.522167 -0.869774 7 8 0 0.110587 0.474322 0.844374 8 8 0 -5.089173 -0.391720 -0.569514 9 8 0 1.613703 -0.026674 -1.712554 10 8 0 4.918089 -2.937348 -0.480619 11 7 0 2.390388 0.098321 0.455177 12 7 0 3.269602 -1.457220 -1.048392 13 6 0 -1.911479 0.469500 -0.457930 14 6 0 1.380901 1.095395 0.820639 15 6 0 -0.877388 1.318651 0.246298 16 6 0 1.296911 2.333261 -0.097732 17 6 0 -0.120822 2.257292 -0.719824 18 6 0 2.362784 -0.438869 -0.839667 19 6 0 4.181247 -2.031515 -0.132463 20 6 0 3.231331 -0.422163 1.421830 21 6 0 4.106178 -1.422234 1.187603 22 1 0 -3.916759 -2.534938 -1.518324 23 1 0 -3.570833 -2.099226 1.962063 24 1 0 1.442954 4.252186 0.175963 25 1 0 -0.748509 3.922375 0.016713 26 1 0 3.267419 -1.850053 -1.983534 27 1 0 -2.583356 1.120055 -1.028962 28 1 0 -1.415065 -0.239665 -1.127470 29 1 0 1.658351 1.443633 1.822111 30 1 0 -1.371422 1.916879 1.027965 31 1 0 2.083233 2.338434 -0.856656 32 1 0 -0.062096 1.817593 -1.715717 33 1 0 3.141696 0.045366 2.396397 34 1 0 4.758453 -1.797663 1.964409 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3885975 0.1560235 0.1254416 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.8598106588 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73200310 A.U. after 10 cycles Convg = 0.5700D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000163582 RMS 0.000035373 Step number 36 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.79D+01 RLast= 6.34D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00063 0.00202 0.00262 0.00288 0.00388 Eigenvalues --- 0.00656 0.01296 0.01501 0.01912 0.02467 Eigenvalues --- 0.02617 0.02652 0.02680 0.02779 0.02803 Eigenvalues --- 0.02958 0.03295 0.03710 0.04075 0.04253 Eigenvalues --- 0.04417 0.05005 0.05254 0.05313 0.05474 Eigenvalues --- 0.05840 0.06003 0.06093 0.06249 0.06630 Eigenvalues --- 0.07393 0.07883 0.08877 0.11548 0.12314 Eigenvalues --- 0.13787 0.14176 0.14250 0.14792 0.15430 Eigenvalues --- 0.15598 0.16010 0.16041 0.16076 0.16481 Eigenvalues --- 0.16890 0.17496 0.18668 0.19578 0.20041 Eigenvalues --- 0.20918 0.21479 0.21912 0.22139 0.22394 Eigenvalues --- 0.23139 0.23756 0.24651 0.24893 0.25327 Eigenvalues --- 0.26068 0.27905 0.28685 0.31455 0.33705 Eigenvalues --- 0.33987 0.34050 0.34244 0.34301 0.35135 Eigenvalues --- 0.37381 0.37526 0.39195 0.41321 0.43132 Eigenvalues --- 0.44898 0.46721 0.48425 0.48662 0.50161 Eigenvalues --- 0.51097 0.51804 0.52414 0.54593 0.56092 Eigenvalues --- 0.59570 0.61033 0.61251 0.66178 0.76899 Eigenvalues --- 0.77342 0.82398 0.94221 0.96021 0.98852 Eigenvalues --- 1.031511000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.355 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.59724 0.09772 -0.47854 -1.14788 0.96222 DIIS coeff's: 0.45230 -0.34009 -0.43294 0.11339 0.41361 DIIS coeff's: -0.18636 0.02784 -0.15153 0.14566 -0.08473 DIIS coeff's: 0.01206 Cosine: 0.801 > 0.500 Length: 2.688 GDIIS step was calculated using 16 of the last 36 vectors. Iteration 1 RMS(Cart)= 0.00329776 RMS(Int)= 0.00001019 Iteration 2 RMS(Cart)= 0.00001044 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03757 0.00016 0.00044 -0.00003 0.00041 3.03798 R2 3.03798 0.00007 0.00024 0.00000 0.00024 3.03823 R3 3.07317 -0.00014 -0.00022 -0.00003 -0.00025 3.07292 R4 2.78554 -0.00006 -0.00013 0.00001 -0.00012 2.78541 R5 2.72934 0.00000 -0.00011 0.00006 -0.00005 2.72929 R6 1.83651 -0.00003 -0.00006 0.00001 -0.00005 1.83646 R7 1.83621 -0.00002 -0.00008 0.00003 -0.00004 1.83617 R8 2.70078 -0.00015 -0.00029 -0.00010 -0.00038 2.70040 R9 1.83503 0.00010 0.00001 0.00004 0.00004 1.83507 R10 2.66895 0.00016 0.00024 0.00002 0.00026 2.66921 R11 1.83832 -0.00003 -0.00003 0.00001 -0.00002 1.83830 R12 2.67247 0.00001 -0.00009 0.00001 -0.00009 2.67238 R13 2.70348 -0.00002 0.00022 -0.00006 0.00017 2.70365 R14 2.30899 -0.00003 0.00008 -0.00001 0.00007 2.30907 R15 2.30259 0.00003 0.00003 0.00002 0.00005 2.30264 R16 2.76881 0.00004 0.00056 -0.00013 0.00043 2.76923 R17 2.64963 0.00005 -0.00036 0.00011 -0.00025 2.64938 R18 2.61337 -0.00001 0.00023 -0.00013 0.00010 2.61347 R19 2.60681 -0.00002 0.00005 -0.00001 0.00004 2.60685 R20 2.67237 -0.00005 -0.00022 0.00001 -0.00021 2.67215 R21 1.91676 0.00000 0.00001 -0.00001 -0.00000 1.91676 R22 2.85739 0.00001 0.00017 -0.00006 0.00012 2.85750 R23 2.07071 -0.00000 0.00005 -0.00002 0.00003 2.07074 R24 2.06804 0.00000 -0.00004 0.00001 -0.00002 2.06802 R25 2.91702 0.00003 0.00015 -0.00006 0.00009 2.91711 R26 2.07112 0.00000 -0.00007 0.00002 -0.00005 2.07107 R27 2.91951 -0.00003 -0.00024 0.00009 -0.00014 2.91937 R28 2.08123 0.00001 -0.00006 0.00004 -0.00002 2.08122 R29 2.92922 -0.00003 -0.00008 0.00004 -0.00004 2.92918 R30 2.06516 0.00004 0.00010 -0.00002 0.00009 2.06525 R31 2.06022 -0.00001 -0.00006 0.00004 -0.00002 2.06020 R32 2.75111 -0.00007 -0.00002 -0.00008 -0.00010 2.75102 R33 2.54963 0.00001 -0.00003 0.00003 -0.00000 2.54963 R34 2.04963 -0.00000 -0.00003 0.00000 -0.00003 2.04960 R35 2.04391 0.00000 0.00002 -0.00001 0.00001 2.04391 A1 1.74500 -0.00000 0.00010 0.00010 0.00020 1.74520 A2 1.76574 0.00000 -0.00023 -0.00010 -0.00033 1.76541 A3 2.08447 -0.00002 -0.00010 -0.00000 -0.00011 2.08436 A4 1.85601 -0.00000 -0.00003 -0.00002 -0.00006 1.85595 A5 1.98878 0.00001 0.00000 -0.00013 -0.00013 1.98866 A6 1.99068 0.00000 0.00023 0.00015 0.00038 1.99106 A7 2.08495 -0.00007 -0.00036 -0.00013 -0.00050 2.08446 A8 1.95735 -0.00003 -0.00025 -0.00000 -0.00025 1.95710 A9 1.91293 -0.00001 0.00006 0.00022 0.00028 1.91321 A10 1.86052 -0.00003 0.00009 -0.00005 0.00004 1.86056 A11 1.85403 0.00014 0.00055 0.00018 0.00073 1.85476 A12 1.93277 -0.00000 0.00055 -0.00006 0.00051 1.93328 A13 2.06860 0.00003 0.00040 -0.00003 0.00035 2.06896 A14 2.09524 -0.00001 -0.00012 -0.00003 -0.00017 2.09507 A15 2.10980 -0.00002 -0.00011 0.00006 -0.00006 2.10974 A16 2.24666 0.00001 -0.00001 0.00001 0.00000 2.24666 A17 2.00865 0.00000 -0.00011 0.00005 -0.00006 2.00859 A18 2.02778 -0.00002 0.00009 -0.00006 0.00002 2.02780 A19 1.89795 0.00001 0.00026 -0.00017 0.00009 1.89804 A20 1.91072 0.00000 0.00010 0.00010 0.00020 1.91092 A21 1.91104 -0.00000 0.00001 -0.00002 -0.00001 1.91103 A22 1.90565 -0.00000 -0.00018 0.00006 -0.00012 1.90552 A23 1.91627 -0.00001 -0.00023 0.00012 -0.00011 1.91616 A24 1.92200 0.00000 0.00005 -0.00009 -0.00004 1.92196 A25 1.90097 -0.00000 0.00025 -0.00004 0.00021 1.90118 A26 1.88945 -0.00001 -0.00009 0.00010 0.00001 1.88946 A27 1.93007 -0.00001 -0.00019 -0.00007 -0.00026 1.92981 A28 2.02062 0.00003 0.00004 0.00009 0.00013 2.02074 A29 1.84390 -0.00001 -0.00033 0.00004 -0.00030 1.84361 A30 1.87823 0.00000 0.00031 -0.00012 0.00019 1.87841 A31 1.91299 -0.00001 0.00010 -0.00004 0.00005 1.91304 A32 1.85648 0.00001 0.00032 -0.00003 0.00032 1.85680 A33 1.91097 0.00001 -0.00038 0.00001 -0.00037 1.91060 A34 1.96585 0.00000 -0.00017 -0.00002 -0.00020 1.96565 A35 1.90585 0.00001 0.00011 -0.00008 0.00004 1.90589 A36 1.91080 -0.00001 -0.00000 0.00015 0.00015 1.91095 A37 1.85534 0.00006 0.00091 0.00005 0.00095 1.85629 A38 1.92657 -0.00006 -0.00110 0.00014 -0.00096 1.92561 A39 1.93522 -0.00001 0.00016 -0.00001 0.00015 1.93536 A40 1.82268 -0.00001 0.00008 -0.00008 0.00002 1.82270 A41 1.95822 0.00001 -0.00003 0.00008 0.00005 1.95827 A42 1.96018 0.00002 0.00000 -0.00017 -0.00017 1.96001 A43 1.98116 -0.00005 -0.00007 0.00005 -0.00003 1.98113 A44 1.97563 0.00004 -0.00005 0.00015 0.00008 1.97572 A45 1.86240 0.00001 0.00009 -0.00013 -0.00003 1.86236 A46 1.79949 0.00002 0.00016 0.00002 0.00021 1.79970 A47 1.93113 0.00001 0.00016 -0.00014 0.00002 1.93114 A48 1.91464 -0.00004 -0.00031 0.00006 -0.00026 1.91438 A49 2.14427 0.00001 0.00016 -0.00007 0.00009 2.14435 A50 2.14594 0.00000 -0.00030 0.00016 -0.00014 2.14580 A51 1.99284 -0.00001 0.00014 -0.00009 0.00005 1.99289 A52 2.10213 -0.00001 0.00009 -0.00006 0.00003 2.10216 A53 2.21604 -0.00000 -0.00006 0.00001 -0.00005 2.21600 A54 1.96501 0.00002 -0.00003 0.00005 0.00001 1.96503 A55 2.15546 0.00000 -0.00003 0.00001 -0.00001 2.15544 A56 1.99937 -0.00001 -0.00009 0.00003 -0.00006 1.99931 A57 2.12832 0.00001 0.00012 -0.00004 0.00008 2.12839 A58 2.09562 0.00000 0.00003 -0.00004 -0.00001 2.09562 A59 2.06561 0.00001 0.00006 0.00003 0.00009 2.06570 A60 2.12192 -0.00002 -0.00009 0.00001 -0.00009 2.12183 D1 3.06181 -0.00002 0.00002 -0.00028 -0.00026 3.06155 D2 1.15900 -0.00002 0.00008 -0.00025 -0.00017 1.15883 D3 -1.04100 -0.00002 0.00004 -0.00036 -0.00033 -1.04133 D4 -0.72088 -0.00005 -0.00505 -0.00126 -0.00631 -0.72719 D5 1.10939 -0.00005 -0.00527 -0.00135 -0.00661 1.10278 D6 -2.96566 -0.00004 -0.00499 -0.00126 -0.00625 -2.97190 D7 -2.62805 0.00001 -0.00329 -0.00039 -0.00367 -2.63172 D8 1.83991 0.00002 -0.00331 -0.00045 -0.00376 1.83615 D9 -0.36709 -0.00000 -0.00344 -0.00037 -0.00382 -0.37090 D10 3.00245 -0.00003 -0.00494 -0.00130 -0.00624 2.99621 D11 0.92172 -0.00003 -0.00493 -0.00133 -0.00626 0.91547 D12 -1.18694 -0.00003 -0.00506 -0.00127 -0.00633 -1.19326 D13 3.04466 -0.00004 -0.00923 0.00073 -0.00850 3.03616 D14 -1.27176 -0.00005 -0.00918 0.00073 -0.00844 -1.28019 D15 0.91188 -0.00008 -0.00986 0.00061 -0.00926 0.90262 D16 1.04720 -0.00004 -0.00215 -0.00088 -0.00302 1.04418 D17 -0.99641 -0.00006 -0.00228 -0.00104 -0.00333 -0.99974 D18 -3.10418 -0.00006 -0.00192 -0.00112 -0.00304 -3.10722 D19 -2.41007 -0.00002 0.00371 -0.00035 0.00335 -2.40672 D20 -0.19944 0.00001 0.00386 -0.00020 0.00365 -0.19579 D21 1.85418 0.00000 0.00407 -0.00033 0.00374 1.85792 D22 2.55620 -0.00001 -0.00348 0.00010 -0.00337 2.55283 D23 0.42631 -0.00001 -0.00353 0.00016 -0.00335 0.42295 D24 -1.63680 -0.00001 -0.00351 -0.00001 -0.00352 -1.64032 D25 1.16874 -0.00000 0.00051 0.00003 0.00054 1.16928 D26 -0.96448 -0.00001 0.00040 -0.00013 0.00027 -0.96420 D27 -3.04074 -0.00002 0.00023 -0.00005 0.00018 -3.04057 D28 -1.82618 -0.00001 -0.00038 -0.00002 -0.00041 -1.82659 D29 2.32379 -0.00002 -0.00049 -0.00019 -0.00068 2.32311 D30 0.24752 -0.00003 -0.00066 -0.00011 -0.00077 0.24675 D31 0.11918 -0.00002 -0.00139 -0.00009 -0.00148 0.11771 D32 -3.04028 -0.00001 -0.00151 0.00005 -0.00145 -3.04174 D33 3.11283 -0.00001 -0.00049 -0.00004 -0.00053 3.11231 D34 -0.04663 0.00000 -0.00061 0.00010 -0.00050 -0.04714 D35 3.03991 0.00001 0.00078 0.00005 0.00084 3.04075 D36 -0.11083 0.00001 0.00120 -0.00014 0.00106 -0.10976 D37 0.04850 -0.00000 -0.00017 -0.00000 -0.00017 0.04833 D38 -3.10223 -0.00000 0.00025 -0.00019 0.00006 -3.10218 D39 -3.13396 0.00001 0.00130 0.00013 0.00143 -3.13253 D40 0.02552 0.00000 0.00141 -0.00001 0.00141 0.02693 D41 -0.00823 0.00001 -0.00147 0.00058 -0.00089 -0.00912 D42 -3.13193 0.00001 -0.00136 0.00044 -0.00092 -3.13284 D43 3.13708 -0.00001 -0.00139 0.00001 -0.00138 3.13570 D44 -0.00241 -0.00000 -0.00127 -0.00017 -0.00144 -0.00385 D45 0.01149 -0.00001 0.00140 -0.00044 0.00096 0.01245 D46 -3.12800 -0.00001 0.00153 -0.00062 0.00090 -3.12709 D47 1.19431 -0.00000 -0.00021 -0.00040 -0.00062 1.19369 D48 -3.02578 -0.00000 0.00015 -0.00048 -0.00031 -3.02610 D49 -0.89901 -0.00001 0.00012 -0.00035 -0.00022 -0.89923 D50 -3.00498 0.00000 -0.00005 -0.00035 -0.00040 -3.00538 D51 -0.94189 0.00000 0.00032 -0.00042 -0.00009 -0.94198 D52 1.18489 -0.00000 0.00029 -0.00029 -0.00000 1.18489 D53 -0.89625 -0.00000 -0.00024 -0.00035 -0.00060 -0.89684 D54 1.16685 -0.00000 0.00013 -0.00042 -0.00029 1.16656 D55 -2.98956 -0.00001 0.00009 -0.00029 -0.00020 -2.98976 D56 1.93053 -0.00004 -0.00336 0.00029 -0.00307 1.92746 D57 -0.10704 0.00000 -0.00255 0.00014 -0.00241 -0.10944 D58 -2.23452 -0.00002 -0.00259 0.00035 -0.00224 -2.23676 D59 -2.21333 -0.00003 -0.00308 0.00038 -0.00270 -2.21603 D60 2.03229 0.00001 -0.00227 0.00023 -0.00204 2.03025 D61 -0.09520 -0.00000 -0.00230 0.00044 -0.00187 -0.09707 D62 -0.15601 -0.00003 -0.00326 0.00039 -0.00287 -0.15888 D63 -2.19358 0.00001 -0.00245 0.00024 -0.00221 -2.19579 D64 1.96212 -0.00000 -0.00249 0.00046 -0.00203 1.96008 D65 -2.61108 -0.00003 0.00176 -0.00031 0.00145 -2.60963 D66 -0.46714 0.00000 0.00176 -0.00008 0.00168 -0.46546 D67 1.57892 -0.00002 0.00158 -0.00007 0.00150 1.58042 D68 1.57611 -0.00002 0.00153 -0.00023 0.00129 1.57740 D69 -2.56314 0.00001 0.00153 -0.00001 0.00152 -2.56161 D70 -0.51708 -0.00001 0.00134 0.00000 0.00135 -0.51573 D71 -0.54786 -0.00003 0.00150 -0.00023 0.00127 -0.54660 D72 1.59608 0.00001 0.00150 -0.00001 0.00149 1.59757 D73 -2.64105 -0.00001 0.00131 0.00000 0.00132 -2.63973 D74 0.50037 -0.00007 -0.00012 0.00003 -0.00009 0.50028 D75 -1.64726 -0.00004 -0.00012 -0.00012 -0.00024 -1.64750 D76 2.57826 -0.00005 -0.00026 0.00001 -0.00025 2.57801 D77 2.48799 -0.00003 0.00048 0.00011 0.00059 2.48858 D78 0.34037 -0.00001 0.00049 -0.00005 0.00044 0.34081 D79 -1.71730 -0.00001 0.00035 0.00008 0.00043 -1.71687 D80 -1.66900 -0.00002 0.00050 0.00006 0.00057 -1.66843 D81 2.46656 0.00000 0.00051 -0.00009 0.00042 2.46698 D82 0.40890 -0.00000 0.00037 0.00004 0.00041 0.40931 D83 -3.13969 0.00001 0.00047 0.00006 0.00053 -3.13916 D84 -0.00717 0.00001 0.00045 0.00005 0.00050 -0.00667 D85 -0.00038 -0.00000 0.00034 0.00026 0.00060 0.00022 D86 3.13214 0.00000 0.00032 0.00025 0.00057 3.13271 D87 -0.02267 0.00000 0.00030 -0.00019 0.00011 -0.02257 D88 3.12829 -0.00000 0.00032 -0.00018 0.00013 3.12843 D89 3.12872 0.00000 -0.00014 0.00001 -0.00014 3.12858 D90 -0.00350 -0.00000 -0.00013 0.00002 -0.00011 -0.00361 Item Value Threshold Converged? Maximum Force 0.000164 0.002500 YES RMS Force 0.000035 0.001667 YES Maximum Displacement 0.015688 0.010000 NO RMS Displacement 0.003296 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607630 0.000000 3 O 1.607759 2.462998 0.000000 4 O 1.626118 2.497968 2.588446 0.000000 5 O 7.081462 5.529133 7.832781 7.575992 0.000000 6 O 5.712940 4.472853 6.840890 6.315201 2.683930 7 O 4.435874 2.892030 5.045030 4.676487 3.267664 8 O 1.473977 2.661843 2.584734 2.602446 7.668320 9 O 5.954899 4.837858 6.988926 5.455683 4.290237 10 O 9.093096 8.109187 9.547082 8.248349 7.416810 11 N 6.479167 5.072080 7.077401 6.285272 3.531533 12 N 7.333748 6.260564 8.038212 6.614570 5.573886 13 C 2.636702 1.444278 3.847171 3.073557 4.636581 14 C 5.826196 4.280370 6.452777 5.984825 2.380635 15 C 3.921484 2.403422 4.820747 4.444548 3.180266 16 C 6.282524 4.779229 7.168440 6.530328 1.428989 17 C 5.161388 3.792950 6.252332 5.513818 2.446170 18 C 6.428920 5.217116 7.231015 5.938852 4.334660 19 C 8.206230 7.106917 8.690306 7.511919 6.231660 20 C 7.354796 5.969939 7.709292 7.144894 4.356463 21 C 8.157628 6.906206 8.475227 7.718277 5.610812 22 H 2.156252 3.311775 3.121053 0.971660 8.345735 23 H 2.169484 2.502597 0.971811 2.808810 7.575555 24 H 7.607910 6.117384 8.474916 8.112051 0.971077 25 H 5.953999 4.626670 6.904618 6.728987 2.322427 26 H 7.560386 6.639340 8.369569 6.671047 6.272173 27 H 2.832581 2.083899 4.225540 3.446579 4.963208 28 H 2.952409 2.082888 4.222750 2.768900 5.028055 29 H 6.413808 4.827375 6.836238 6.729107 2.309085 30 H 4.082223 2.578926 4.774359 4.952842 3.195831 31 H 7.018133 5.590960 7.994191 7.070346 2.085676 32 H 5.189845 4.019873 6.449932 5.269380 3.316775 33 H 7.564970 6.111178 7.773563 7.561757 4.181066 34 H 8.957275 7.720395 9.128557 8.540036 6.365926 6 7 8 9 10 6 O 0.000000 7 O 3.596646 0.000000 8 O 5.859741 5.457311 0.000000 9 O 4.334863 3.008638 6.806000 0.000000 10 O 8.589141 6.043257 10.327136 4.572495 0.000000 11 N 4.818672 2.343469 7.564250 2.306030 4.059597 12 N 6.388770 4.159931 8.439981 2.286791 2.287007 13 C 3.299355 2.405321 3.293876 3.768730 7.628096 14 C 3.634523 1.414163 6.781638 2.780795 5.520079 15 C 2.474398 1.430712 4.615473 3.440347 7.226168 16 C 2.474431 2.398049 6.956423 2.878177 6.406367 17 C 1.412484 2.383410 5.629028 3.033430 7.239806 18 C 5.025201 2.957647 7.455480 1.221905 3.591750 19 C 7.450188 4.880021 9.425070 3.620425 1.218502 20 C 6.042471 3.298349 8.555929 3.549278 3.576362 21 C 7.216355 4.436969 9.419304 4.070670 2.395306 22 H 6.873701 5.562377 2.621920 6.077466 8.911798 23 H 6.910414 4.634267 3.410456 6.680880 8.871454 24 H 2.525452 4.062528 8.049186 4.680538 8.010068 25 H 0.972787 3.648104 6.138947 4.916045 8.912855 26 H 6.787331 4.835041 8.599039 2.476328 2.483040 27 H 3.038283 3.344334 2.959376 4.397841 8.541271 28 H 3.832652 2.593674 3.723529 3.084660 6.907966 29 H 4.158077 2.071250 7.390227 3.828856 5.926057 30 H 2.566578 2.076106 4.652461 4.492655 8.087603 31 H 3.052911 3.203901 7.677724 2.561475 6.001299 32 H 2.017171 2.897272 5.607497 2.489407 6.992989 33 H 6.145077 3.432119 8.760406 4.384402 4.508787 34 H 8.152740 5.293990 10.266837 5.152203 2.702331 11 12 13 14 15 11 N 0.000000 12 N 2.335205 0.000000 13 C 4.410624 5.555071 0.000000 14 C 1.465416 3.684992 3.586360 0.000000 15 C 3.493928 5.154496 1.512125 2.341300 0.000000 16 C 2.549123 4.377767 3.727457 1.543668 2.424044 17 C 3.513233 5.038588 2.543681 2.445073 1.544862 18 C 1.401993 1.379485 4.381991 2.465027 3.841353 19 C 2.844040 1.414043 6.590426 4.304674 6.078530 20 C 1.382987 2.678492 5.545899 2.467611 4.614767 21 C 2.406793 2.387500 6.516661 3.728498 5.764939 22 H 7.120092 7.288110 3.765652 6.841139 5.218248 23 H 6.532702 7.499935 3.901801 6.008456 4.682853 24 H 4.268988 6.116381 5.099247 3.222747 3.744647 25 H 4.968582 6.799419 3.673630 3.631263 2.616299 26 H 3.242225 1.014304 5.870900 4.483426 5.672173 27 H 5.287364 6.390473 1.095787 4.374178 2.139145 28 H 4.130696 4.834939 1.094348 3.658050 2.145816 29 H 2.052812 4.387458 4.347467 1.095962 2.989993 30 H 4.218577 6.102279 2.143546 2.881641 1.101332 31 H 2.614547 3.981894 4.427594 2.202777 3.320081 32 H 3.697399 4.716582 2.610803 3.005793 2.182400 33 H 2.082206 3.760305 5.818306 2.585586 4.733321 34 H 3.388267 3.377710 7.447557 4.592023 6.665561 16 17 18 19 20 16 C 0.000000 17 C 1.550056 0.000000 18 C 3.061790 3.666431 0.000000 19 C 5.231937 6.101867 2.518541 0.000000 20 C 3.693731 4.795701 2.422497 2.430625 0.000000 21 C 4.862914 5.919144 2.848799 1.455776 1.349207 22 H 7.277245 6.167216 6.659570 8.238491 8.020737 23 H 6.903687 6.174716 6.767879 8.030277 7.031637 24 H 1.943703 2.691360 4.886242 6.859237 5.156128 25 H 2.594927 1.926486 5.426216 7.732831 6.059542 26 H 4.994315 5.470867 2.029327 2.072224 3.692686 27 H 4.170448 2.729728 5.184675 7.512164 6.494051 28 H 3.876224 2.841398 3.787820 5.954044 5.299024 29 H 2.146754 3.208618 3.335424 4.717976 2.472631 30 H 2.926877 2.175965 4.793715 6.912419 5.180296 31 H 1.092885 2.209682 2.792719 4.901451 3.758746 32 H 2.174801 1.090212 3.423913 5.941339 5.068700 33 H 3.854502 5.024566 3.363371 3.433505 1.084604 34 H 5.770421 6.888150 3.930341 2.187418 2.125624 21 22 23 24 25 21 C 0.000000 22 H 8.548271 0.000000 23 H 7.748959 3.519362 0.000000 24 H 6.347439 8.818039 8.297492 0.000000 25 H 7.316839 7.352368 6.933815 2.231245 0.000000 26 H 3.307850 7.236079 7.894757 6.723668 7.311340 27 H 7.489135 3.917437 4.505200 5.246356 3.508332 28 H 6.097991 3.422693 4.201374 5.483247 4.367154 29 H 3.821628 7.627699 6.327136 3.263101 3.901851 30 H 6.419116 5.725973 4.680260 3.760762 2.329487 31 H 4.734037 7.762540 7.725135 2.263814 3.362322 32 H 6.023019 5.819197 6.419265 3.432535 2.811599 33 H 2.131992 8.482245 7.067722 5.049935 5.988555 34 H 1.081593 9.386615 8.339198 7.124579 8.177964 26 27 28 29 30 26 H 0.000000 27 H 6.624354 0.000000 28 H 5.018138 1.795373 0.000000 29 H 5.283884 5.122646 4.579616 0.000000 30 H 6.690941 2.516864 3.049345 3.171795 0.000000 31 H 4.497274 4.825208 4.352531 2.855554 3.958699 32 H 4.957991 2.703451 2.530903 3.951978 3.041506 33 H 4.773997 6.757073 5.764490 2.117274 5.076918 34 H 4.220375 8.446303 7.073824 4.486901 7.230883 31 32 33 34 31 H 0.000000 32 H 2.368541 0.000000 33 H 4.117642 5.504735 0.000000 34 H 5.675885 7.058661 2.489412 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.967582 -1.090035 0.082800 2 8 0 -2.668145 -0.258329 0.534686 3 8 0 -4.354063 -1.784734 1.480268 4 8 0 -3.294173 -2.251539 -0.834636 5 8 0 1.403453 3.476028 0.753738 6 8 0 -0.731666 3.520282 -0.871927 7 8 0 0.111484 0.476099 0.847929 8 8 0 -5.088649 -0.386035 -0.565429 9 8 0 1.610743 -0.029358 -1.711102 10 8 0 4.918003 -2.937413 -0.481083 11 7 0 2.390747 0.098473 0.455238 12 7 0 3.269101 -1.457586 -1.048210 13 6 0 -1.908711 0.466006 -0.457552 14 6 0 1.382041 1.096448 0.821303 15 6 0 -0.876812 1.317936 0.246667 16 6 0 1.297039 2.333585 -0.098031 17 6 0 -0.120542 2.255917 -0.720208 18 6 0 2.361617 -0.439914 -0.838931 19 6 0 4.181649 -2.031157 -0.132901 20 6 0 3.233372 -0.420723 1.421194 21 6 0 4.108250 -1.420693 1.186655 22 1 0 -3.923875 -2.532707 -1.519140 23 1 0 -3.571574 -2.108844 1.956797 24 1 0 1.448134 4.252466 0.172242 25 1 0 -0.752681 3.920935 0.014272 26 1 0 3.265163 -1.851800 -1.982764 27 1 0 -2.580782 1.114708 -1.030489 28 1 0 -1.410234 -0.243296 -1.125391 29 1 0 1.661302 1.445239 1.822048 30 1 0 -1.372747 1.916692 1.026713 31 1 0 2.083340 2.338847 -0.857044 32 1 0 -0.061105 1.815108 -1.715555 33 1 0 3.144813 0.047646 2.395439 34 1 0 4.761718 -1.795108 1.962952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3887018 0.1560089 0.1254390 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.8730140799 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1478.73200491 A.U. after 9 cycles Convg = 0.3803D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000079199 RMS 0.000017871 Step number 37 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 1.88D+00 RLast= 2.67D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00057 0.00220 0.00271 0.00299 0.00369 Eigenvalues --- 0.00591 0.01162 0.01320 0.01898 0.02468 Eigenvalues --- 0.02619 0.02655 0.02675 0.02795 0.02869 Eigenvalues --- 0.02967 0.03197 0.03783 0.03975 0.04221 Eigenvalues --- 0.04416 0.05011 0.05237 0.05321 0.05475 Eigenvalues --- 0.05841 0.06038 0.06073 0.06251 0.06627 Eigenvalues --- 0.07390 0.07853 0.08911 0.11547 0.11799 Eigenvalues --- 0.13787 0.14148 0.14211 0.14646 0.15358 Eigenvalues --- 0.15664 0.15978 0.16009 0.16048 0.16354 Eigenvalues --- 0.16892 0.17583 0.18607 0.19659 0.20245 Eigenvalues --- 0.20953 0.21468 0.21904 0.22118 0.22425 Eigenvalues --- 0.22969 0.23237 0.24598 0.24915 0.25269 Eigenvalues --- 0.26108 0.27836 0.28773 0.31132 0.33711 Eigenvalues --- 0.33956 0.34039 0.34246 0.34304 0.35156 Eigenvalues --- 0.37361 0.37528 0.39151 0.41246 0.41964 Eigenvalues --- 0.44871 0.47121 0.48414 0.48634 0.49867 Eigenvalues --- 0.51086 0.51847 0.52399 0.53443 0.56657 Eigenvalues --- 0.59849 0.61036 0.61237 0.64288 0.76237 Eigenvalues --- 0.77387 0.78009 0.94226 0.95989 0.98294 Eigenvalues --- 1.020081000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: -0.038 < 0.500 Cut down GDIIS permanently because of the cosine check. E 8 DIIS coeff's: 1.97457 -1.37358 1.20504 -1.12454 0.47255 DIIS coeff's: -0.40777 0.31447 0.11109 -0.31885 0.08301 DIIS coeff's: 0.21147 -0.12867 0.00342 -0.01424 -0.04568 DIIS coeff's: 0.04352 -0.00581 Cosine: 0.878 > 0.500 Length: 1.943 GDIIS step was calculated using 17 of the last 37 vectors. Iteration 1 RMS(Cart)= 0.00534495 RMS(Int)= 0.00002055 Iteration 2 RMS(Cart)= 0.00002429 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03798 0.00000 0.00015 -0.00003 0.00012 3.03810 R2 3.03823 0.00000 0.00006 0.00000 0.00006 3.03828 R3 3.07292 -0.00005 -0.00011 -0.00000 -0.00011 3.07281 R4 2.78541 -0.00000 -0.00006 0.00003 -0.00004 2.78537 R5 2.72929 0.00004 -0.00001 0.00007 0.00006 2.72935 R6 1.83646 0.00001 -0.00001 0.00001 0.00000 1.83646 R7 1.83617 0.00001 0.00000 0.00001 0.00001 1.83618 R8 2.70040 -0.00002 -0.00038 -0.00007 -0.00045 2.69995 R9 1.83507 0.00001 0.00017 0.00003 0.00021 1.83528 R10 2.66921 -0.00002 0.00037 0.00005 0.00041 2.66962 R11 1.83830 -0.00006 -0.00014 -0.00005 -0.00019 1.83811 R12 2.67238 -0.00001 -0.00005 -0.00001 -0.00006 2.67232 R13 2.70365 -0.00002 -0.00011 -0.00002 -0.00013 2.70352 R14 2.30907 -0.00005 0.00001 -0.00001 0.00000 2.30907 R15 2.30264 0.00002 0.00004 0.00000 0.00004 2.30268 R16 2.76923 -0.00002 0.00021 -0.00007 0.00014 2.76938 R17 2.64938 0.00008 -0.00006 0.00010 0.00003 2.64942 R18 2.61347 -0.00003 0.00004 -0.00011 -0.00006 2.61340 R19 2.60685 -0.00002 -0.00001 -0.00003 -0.00004 2.60681 R20 2.67215 0.00001 -0.00008 0.00005 -0.00003 2.67213 R21 1.91676 0.00001 0.00003 -0.00002 0.00001 1.91677 R22 2.85750 0.00000 0.00009 0.00004 0.00012 2.85763 R23 2.07074 -0.00001 0.00001 0.00002 0.00002 2.07076 R24 2.06802 0.00000 -0.00003 -0.00002 -0.00005 2.06797 R25 2.91711 -0.00004 -0.00032 -0.00003 -0.00035 2.91676 R26 2.07107 0.00002 -0.00004 0.00002 -0.00001 2.07105 R27 2.91937 -0.00000 -0.00003 0.00000 -0.00003 2.91934 R28 2.08122 -0.00000 0.00004 -0.00002 0.00002 2.08124 R29 2.92918 0.00001 0.00005 -0.00009 -0.00004 2.92915 R30 2.06525 0.00002 0.00015 0.00006 0.00022 2.06547 R31 2.06020 -0.00001 -0.00008 0.00002 -0.00006 2.06014 R32 2.75102 -0.00003 -0.00009 -0.00002 -0.00011 2.75090 R33 2.54963 0.00002 0.00001 0.00003 0.00004 2.54967 R34 2.04960 0.00000 0.00001 -0.00000 0.00000 2.04961 R35 2.04391 0.00000 0.00003 -0.00003 0.00001 2.04392 A1 1.74520 0.00001 0.00006 0.00009 0.00016 1.74536 A2 1.76541 0.00001 -0.00009 0.00001 -0.00008 1.76533 A3 2.08436 -0.00001 -0.00005 -0.00006 -0.00011 2.08426 A4 1.85595 -0.00000 0.00006 -0.00007 -0.00001 1.85594 A5 1.98866 -0.00000 -0.00005 -0.00006 -0.00011 1.98854 A6 1.99106 0.00000 0.00007 0.00009 0.00016 1.99123 A7 2.08446 -0.00002 -0.00021 0.00002 -0.00019 2.08426 A8 1.95710 -0.00000 -0.00016 0.00009 -0.00007 1.95703 A9 1.91321 -0.00001 -0.00003 0.00013 0.00011 1.91332 A10 1.86056 0.00001 -0.00077 0.00006 -0.00072 1.85984 A11 1.85476 -0.00001 0.00059 0.00015 0.00074 1.85550 A12 1.93328 -0.00001 0.00045 -0.00003 0.00042 1.93370 A13 2.06896 -0.00001 -0.00013 0.00000 -0.00014 2.06882 A14 2.09507 0.00001 0.00016 0.00003 0.00018 2.09525 A15 2.10974 -0.00000 0.00004 0.00000 0.00003 2.10978 A16 2.24666 0.00001 0.00000 -0.00001 -0.00001 2.24665 A17 2.00859 0.00001 0.00003 0.00005 0.00008 2.00868 A18 2.02780 -0.00001 -0.00005 -0.00003 -0.00009 2.02772 A19 1.89804 0.00001 0.00008 -0.00004 0.00004 1.89808 A20 1.91092 0.00000 0.00024 -0.00005 0.00019 1.91111 A21 1.91103 -0.00001 -0.00010 0.00001 -0.00009 1.91094 A22 1.90552 -0.00001 -0.00021 0.00005 -0.00015 1.90537 A23 1.91616 0.00001 -0.00003 0.00004 0.00001 1.91616 A24 1.92196 0.00000 0.00002 -0.00001 0.00001 1.92197 A25 1.90118 -0.00000 0.00001 0.00015 0.00016 1.90134 A26 1.88946 0.00000 0.00008 0.00001 0.00009 1.88955 A27 1.92981 0.00001 0.00001 -0.00013 -0.00012 1.92968 A28 2.02074 -0.00000 -0.00036 0.00008 -0.00028 2.02047 A29 1.84361 -0.00001 -0.00007 -0.00001 -0.00008 1.84353 A30 1.87841 0.00000 0.00034 -0.00011 0.00022 1.87863 A31 1.91304 -0.00000 0.00004 0.00001 0.00005 1.91310 A32 1.85680 0.00001 0.00042 -0.00002 0.00041 1.85721 A33 1.91060 -0.00000 -0.00032 0.00007 -0.00025 1.91034 A34 1.96565 -0.00000 -0.00015 0.00007 -0.00008 1.96556 A35 1.90589 0.00000 0.00003 -0.00013 -0.00010 1.90579 A36 1.91095 -0.00001 -0.00003 0.00000 -0.00002 1.91093 A37 1.85629 -0.00007 -0.00074 -0.00003 -0.00077 1.85552 A38 1.92561 0.00005 0.00054 0.00003 0.00057 1.92618 A39 1.93536 0.00001 -0.00014 0.00015 0.00002 1.93538 A40 1.82270 0.00001 0.00020 -0.00001 0.00018 1.82289 A41 1.95827 0.00001 -0.00005 -0.00001 -0.00006 1.95821 A42 1.96001 -0.00001 0.00017 -0.00013 0.00004 1.96005 A43 1.98113 -0.00000 -0.00013 -0.00001 -0.00015 1.98098 A44 1.97572 0.00001 -0.00003 -0.00002 -0.00006 1.97566 A45 1.86236 -0.00002 -0.00062 0.00005 -0.00057 1.86179 A46 1.79970 -0.00002 0.00022 -0.00003 0.00019 1.79989 A47 1.93114 0.00002 0.00038 0.00002 0.00040 1.93154 A48 1.91438 0.00002 0.00026 -0.00001 0.00025 1.91463 A49 2.14435 -0.00000 -0.00004 0.00003 -0.00001 2.14435 A50 2.14580 0.00002 0.00007 -0.00002 0.00005 2.14585 A51 1.99289 -0.00002 -0.00003 -0.00001 -0.00004 1.99285 A52 2.10216 -0.00001 -0.00003 -0.00003 -0.00006 2.10210 A53 2.21600 0.00000 0.00001 0.00002 0.00002 2.21602 A54 1.96503 0.00001 0.00003 0.00002 0.00004 1.96507 A55 2.15544 0.00000 -0.00007 0.00004 -0.00003 2.15542 A56 1.99931 0.00000 -0.00005 0.00006 0.00001 1.99932 A57 2.12839 -0.00001 0.00012 -0.00010 0.00002 2.12841 A58 2.09562 0.00000 0.00002 -0.00003 -0.00000 2.09561 A59 2.06570 0.00000 0.00008 -0.00001 0.00007 2.06577 A60 2.12183 -0.00001 -0.00010 0.00004 -0.00006 2.12176 D1 3.06155 -0.00001 -0.00221 0.00005 -0.00216 3.05939 D2 1.15883 -0.00001 -0.00227 0.00010 -0.00217 1.15666 D3 -1.04133 -0.00001 -0.00226 0.00001 -0.00225 -1.04358 D4 -0.72719 -0.00004 -0.00258 -0.00104 -0.00362 -0.73081 D5 1.10278 -0.00003 -0.00264 -0.00102 -0.00365 1.09912 D6 -2.97190 -0.00003 -0.00253 -0.00100 -0.00353 -2.97543 D7 -2.63172 0.00002 -0.00066 -0.00012 -0.00078 -2.63251 D8 1.83615 0.00001 -0.00072 -0.00021 -0.00092 1.83523 D9 -0.37090 0.00002 -0.00075 -0.00013 -0.00088 -0.37178 D10 2.99621 -0.00003 -0.00693 -0.00092 -0.00784 2.98836 D11 0.91547 -0.00002 -0.00687 -0.00093 -0.00779 0.90767 D12 -1.19326 -0.00002 -0.00698 -0.00089 -0.00787 -1.20113 D13 3.03616 0.00001 0.01559 0.00024 0.01583 3.05199 D14 -1.28019 0.00001 0.01568 0.00022 0.01591 -1.26428 D15 0.90262 0.00004 0.01619 0.00019 0.01638 0.91900 D16 1.04418 0.00000 -0.00922 -0.00029 -0.00951 1.03468 D17 -0.99974 0.00003 -0.00939 -0.00022 -0.00961 -1.00936 D18 -3.10722 0.00001 -0.00926 -0.00024 -0.00950 -3.11672 D19 -2.40672 -0.00000 0.00293 -0.00011 0.00282 -2.40390 D20 -0.19579 -0.00001 0.00254 0.00010 0.00264 -0.19315 D21 1.85792 0.00000 0.00300 -0.00011 0.00289 1.86081 D22 2.55283 0.00001 -0.00305 0.00014 -0.00291 2.54992 D23 0.42295 0.00001 -0.00315 0.00006 -0.00309 0.41986 D24 -1.64032 0.00001 -0.00318 0.00003 -0.00316 -1.64347 D25 1.16928 -0.00001 -0.00145 -0.00009 -0.00154 1.16774 D26 -0.96420 -0.00001 -0.00131 -0.00027 -0.00159 -0.96579 D27 -3.04057 -0.00001 -0.00148 -0.00017 -0.00165 -3.04221 D28 -1.82659 -0.00001 -0.00180 -0.00035 -0.00215 -1.82874 D29 2.32311 -0.00001 -0.00166 -0.00054 -0.00219 2.32092 D30 0.24675 -0.00001 -0.00182 -0.00043 -0.00225 0.24449 D31 0.11771 -0.00000 -0.00093 0.00016 -0.00076 0.11694 D32 -3.04174 -0.00000 -0.00091 0.00015 -0.00076 -3.04250 D33 3.11231 0.00000 -0.00057 0.00043 -0.00014 3.11217 D34 -0.04714 0.00000 -0.00055 0.00042 -0.00013 -0.04727 D35 3.04075 0.00000 0.00033 0.00001 0.00035 3.04110 D36 -0.10976 0.00000 0.00038 0.00008 0.00046 -0.10930 D37 0.04833 -0.00000 -0.00000 -0.00026 -0.00026 0.04808 D38 -3.10218 -0.00000 0.00005 -0.00019 -0.00015 -3.10232 D39 -3.13253 -0.00001 0.00113 -0.00039 0.00074 -3.13180 D40 0.02693 -0.00000 0.00111 -0.00038 0.00073 0.02766 D41 -0.00912 0.00001 -0.00008 0.00022 0.00014 -0.00897 D42 -3.13284 0.00001 -0.00009 0.00023 0.00014 -3.13270 D43 3.13570 -0.00000 -0.00106 0.00016 -0.00090 3.13480 D44 -0.00385 0.00000 -0.00098 0.00014 -0.00084 -0.00469 D45 0.01245 -0.00002 0.00015 -0.00046 -0.00030 0.01215 D46 -3.12709 -0.00002 0.00023 -0.00048 -0.00025 -3.12734 D47 1.19369 -0.00001 -0.00062 0.00007 -0.00055 1.19314 D48 -3.02610 0.00000 -0.00016 0.00010 -0.00006 -3.02616 D49 -0.89923 -0.00001 -0.00028 0.00006 -0.00021 -0.89944 D50 -3.00538 -0.00001 -0.00040 0.00002 -0.00039 -3.00577 D51 -0.94198 0.00001 0.00006 0.00005 0.00010 -0.94188 D52 1.18489 -0.00000 -0.00006 0.00001 -0.00005 1.18483 D53 -0.89684 -0.00001 -0.00053 0.00006 -0.00047 -0.89731 D54 1.16656 0.00001 -0.00007 0.00009 0.00003 1.16658 D55 -2.98976 -0.00000 -0.00018 0.00005 -0.00013 -2.98989 D56 1.92746 0.00004 -0.00051 -0.00020 -0.00072 1.92675 D57 -0.10944 0.00000 -0.00089 -0.00021 -0.00111 -0.11055 D58 -2.23676 0.00000 -0.00120 -0.00004 -0.00124 -2.23800 D59 -2.21603 0.00003 -0.00069 0.00005 -0.00063 -2.21666 D60 2.03025 -0.00000 -0.00107 0.00005 -0.00102 2.02923 D61 -0.09707 -0.00000 -0.00137 0.00022 -0.00115 -0.09822 D62 -0.15888 0.00003 -0.00076 0.00001 -0.00074 -0.15962 D63 -2.19579 -0.00001 -0.00113 0.00000 -0.00113 -2.19692 D64 1.96008 -0.00001 -0.00144 0.00017 -0.00126 1.95882 D65 -2.60963 -0.00000 0.00242 -0.00013 0.00228 -2.60735 D66 -0.46546 -0.00000 0.00245 -0.00019 0.00225 -0.46321 D67 1.58042 0.00001 0.00304 -0.00021 0.00283 1.58325 D68 1.57740 -0.00001 0.00218 -0.00018 0.00200 1.57940 D69 -2.56161 -0.00001 0.00221 -0.00024 0.00197 -2.55964 D70 -0.51573 0.00001 0.00280 -0.00025 0.00255 -0.51319 D71 -0.54660 -0.00000 0.00226 -0.00006 0.00220 -0.54440 D72 1.59757 -0.00000 0.00229 -0.00012 0.00217 1.59974 D73 -2.63973 0.00001 0.00288 -0.00014 0.00275 -2.63699 D74 0.50028 0.00004 -0.00044 0.00022 -0.00023 0.50005 D75 -1.64750 0.00005 -0.00041 0.00027 -0.00014 -1.64764 D76 2.57801 0.00004 -0.00108 0.00026 -0.00082 2.57719 D77 2.48858 -0.00001 -0.00096 0.00019 -0.00077 2.48781 D78 0.34081 -0.00000 -0.00092 0.00024 -0.00068 0.34013 D79 -1.71687 -0.00002 -0.00159 0.00023 -0.00136 -1.71823 D80 -1.66843 0.00000 -0.00079 0.00009 -0.00070 -1.66913 D81 2.46698 0.00001 -0.00076 0.00014 -0.00062 2.46637 D82 0.40931 -0.00000 -0.00143 0.00014 -0.00129 0.40801 D83 -3.13916 0.00000 0.00038 0.00004 0.00043 -3.13873 D84 -0.00667 0.00000 0.00052 -0.00006 0.00046 -0.00621 D85 0.00022 -0.00000 0.00030 0.00007 0.00037 0.00059 D86 3.13271 -0.00000 0.00044 -0.00004 0.00040 3.13311 D87 -0.02257 0.00000 0.00013 -0.00001 0.00012 -0.02245 D88 3.12843 -0.00000 -0.00001 0.00010 0.00009 3.12852 D89 3.12858 0.00000 0.00008 -0.00008 0.00000 3.12859 D90 -0.00361 -0.00000 -0.00006 0.00003 -0.00003 -0.00364 Item Value Threshold Converged? Maximum Force 0.000079 0.002500 YES RMS Force 0.000018 0.001667 YES Maximum Displacement 0.025623 0.010000 NO RMS Displacement 0.005343 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607695 0.000000 3 O 1.607791 2.463234 0.000000 4 O 1.626059 2.497894 2.588411 0.000000 5 O 7.081330 5.530035 7.834441 7.579260 0.000000 6 O 5.710670 4.473632 6.841120 6.312779 2.684478 7 O 4.438094 2.891831 5.046233 4.684976 3.266414 8 O 1.473956 2.661797 2.584647 2.602515 7.663947 9 O 5.949608 4.829414 6.981267 5.453258 4.291328 10 O 9.094909 8.105062 9.545041 8.257331 7.416043 11 N 6.480786 5.070074 7.077456 6.293386 3.530788 12 N 7.333399 6.255244 8.034449 6.619978 5.573564 13 C 2.636636 1.444307 3.847252 3.072025 4.637124 14 C 5.827943 4.280204 6.454218 5.992293 2.379610 15 C 3.920978 2.403534 4.821278 4.446556 3.180796 16 C 6.282632 4.779142 7.169239 6.533737 1.428750 17 C 5.160486 3.792990 6.252560 5.514084 2.446443 18 C 6.427439 5.211555 7.226914 5.942522 4.334778 19 C 8.208383 7.103489 8.689165 7.521362 6.230752 20 C 7.359462 5.970282 7.712615 7.157440 4.354778 21 C 8.162333 6.905608 8.477782 7.731251 5.609280 22 H 2.156275 3.311937 3.120679 0.971665 8.348267 23 H 2.169468 2.504182 0.971813 2.807105 7.581908 24 H 7.597283 6.109010 8.466821 8.105753 0.971187 25 H 5.944402 4.621383 6.898087 6.721500 2.330020 26 H 7.558315 6.632425 8.363530 6.673450 6.272283 27 H 2.829477 2.084069 4.224851 3.438594 4.964395 28 H 2.955788 2.082828 4.223313 2.770840 5.027508 29 H 6.416692 4.828892 6.839575 6.738265 2.308114 30 H 4.079387 2.579051 4.774507 4.953036 3.198005 31 H 7.018316 5.590378 7.994512 7.073387 2.085567 32 H 5.189533 4.019719 6.449951 5.269071 3.316833 33 H 7.571485 6.113944 7.779823 7.576398 4.178751 34 H 8.963613 7.721099 9.133085 8.555281 6.363993 6 7 8 9 10 6 O 0.000000 7 O 3.596402 0.000000 8 O 5.853993 5.457066 0.000000 9 O 4.334324 3.006745 6.802712 0.000000 10 O 8.588323 6.043708 10.330701 4.572463 0.000000 11 N 4.818295 2.343637 7.564721 2.306041 4.059553 12 N 6.387993 4.159883 8.441376 2.286802 2.286971 13 C 3.300435 2.405365 3.294582 3.760396 7.623681 14 C 3.634409 1.414130 6.780748 2.780636 5.520135 15 C 2.474444 1.430644 4.612280 3.435963 7.224787 16 C 2.474545 2.397945 6.953889 2.879275 6.405821 17 C 1.412703 2.383706 5.626011 3.031890 7.238623 18 C 5.024624 2.956956 7.454990 1.221905 3.591703 19 C 7.449425 4.880553 9.428194 3.620411 1.218524 20 C 6.042051 3.299613 8.558765 3.549273 3.576360 21 C 7.215780 4.438183 9.423211 4.070661 2.395283 22 H 6.870042 5.571134 2.622295 6.077691 8.924689 23 H 6.914527 4.638070 3.410571 6.672086 8.866711 24 H 2.513509 4.057443 8.032796 4.683616 8.016402 25 H 0.972687 3.645771 6.123619 4.917239 8.915089 26 H 6.786567 4.834746 8.599983 2.476436 2.482894 27 H 3.039667 3.344311 2.957185 4.389467 8.536309 28 H 3.833981 2.593947 3.730404 3.074600 6.901779 29 H 4.158438 2.071128 7.389237 3.828888 5.925997 30 H 2.565891 2.075874 4.644328 4.489212 8.087700 31 H 3.053413 3.204274 7.676299 2.564818 6.000407 32 H 2.016916 2.899202 5.606820 2.488586 6.992218 33 H 6.144830 3.433877 8.763746 4.384394 4.508792 34 H 8.152159 5.295531 10.271936 5.152198 2.702372 11 12 13 14 15 11 N 0.000000 12 N 2.335176 0.000000 13 C 4.408102 5.549681 0.000000 14 C 1.465492 3.685010 3.585755 0.000000 15 C 3.493247 5.152350 1.512191 2.341557 0.000000 16 C 2.548805 4.377559 3.726983 1.543481 2.424204 17 C 3.512621 5.037298 2.543652 2.445085 1.544847 18 C 1.402011 1.379465 4.376366 2.465007 3.838787 19 C 2.843975 1.414030 6.586556 4.304723 6.077389 20 C 1.382954 2.678483 5.545132 2.467778 4.615421 21 C 2.406766 2.387471 6.515018 3.728659 5.765147 22 H 7.129668 7.296853 3.764785 6.848997 5.219888 23 H 6.533783 7.494087 3.902582 6.012759 4.686715 24 H 4.272361 6.121399 5.090794 3.222375 3.736561 25 H 4.970887 6.801283 3.669542 3.633066 2.612741 26 H 3.242246 1.014311 5.864272 4.483478 5.669388 27 H 5.284847 6.384684 1.095799 4.373692 2.139099 28 H 4.126720 4.827816 1.094324 3.656481 2.145862 29 H 2.052813 4.387430 4.348288 1.095954 2.991423 30 H 4.219445 6.101356 2.143539 2.883238 1.101344 31 H 2.614085 3.981930 4.426603 2.202654 3.320152 32 H 3.697484 4.715813 2.610432 3.006639 2.182649 33 H 2.082183 3.760299 5.819454 2.585797 4.735198 34 H 3.388222 3.377708 7.446844 4.592184 6.666366 16 17 18 19 20 16 C 0.000000 17 C 1.550037 0.000000 18 C 3.062033 3.665233 0.000000 19 C 5.231327 6.100781 2.518505 0.000000 20 C 3.692783 4.795293 2.422507 2.430588 0.000000 21 C 4.861985 5.918486 2.848791 1.455716 1.349229 22 H 7.280665 6.167246 6.665778 8.251229 8.034788 23 H 6.907605 6.177726 6.762872 8.027349 7.036310 24 H 1.943079 2.683573 4.890232 6.864913 5.160062 25 H 2.599767 1.927113 5.428013 7.735055 6.062089 26 H 4.994404 5.469470 2.029368 2.072164 3.692685 27 H 4.170065 2.729506 5.178970 7.507878 6.493134 28 H 3.874924 2.841368 3.780549 5.948406 5.296557 29 H 2.146751 3.209181 3.335450 4.717887 2.472531 30 H 2.928197 2.175945 4.792369 6.912794 5.182834 31 H 1.092999 2.209780 2.793795 4.900432 3.756824 32 H 2.174941 1.090178 3.423404 5.940734 5.068838 33 H 3.853315 5.024564 3.363385 3.433471 1.084606 34 H 5.769270 6.887604 3.930338 2.187411 2.125610 21 22 23 24 25 21 C 0.000000 22 H 8.563614 0.000000 23 H 7.751490 3.517043 0.000000 24 H 6.352547 8.810424 8.295233 0.000000 25 H 7.319389 7.343004 6.933134 2.226342 0.000000 26 H 3.307787 7.242419 7.885610 6.728844 7.313003 27 H 7.487205 3.909152 4.505655 5.236797 3.503937 28 H 6.094538 3.427096 4.199768 5.475965 4.364401 29 H 3.821562 7.636782 6.334639 3.263846 3.904706 30 H 6.421174 5.724703 4.686250 3.751870 2.323821 31 H 4.732129 7.766103 7.727599 2.268546 3.368717 32 H 6.022843 5.819307 6.420547 3.426401 2.811787 33 H 2.132023 8.497737 7.076855 5.052870 5.991240 34 H 1.081597 9.404258 8.344009 7.129761 8.180625 26 27 28 29 30 26 H 0.000000 27 H 6.617130 0.000000 28 H 5.009810 1.795370 0.000000 29 H 5.283917 5.123788 4.579062 0.000000 30 H 6.689127 2.516706 3.049341 3.175223 0.000000 31 H 4.497997 4.824155 4.350575 2.855163 3.959872 32 H 4.957049 2.701880 2.531152 3.952990 3.041212 33 H 4.774003 6.758140 5.763854 2.117118 5.080990 34 H 4.220331 8.445286 7.071222 4.486776 7.233726 31 32 33 34 31 H 0.000000 32 H 2.368616 0.000000 33 H 4.115163 5.505205 0.000000 34 H 5.673469 7.058552 2.489395 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.968446 -1.088521 0.084385 2 8 0 -2.664740 -0.262677 0.534957 3 8 0 -4.351818 -1.788424 1.480148 4 8 0 -3.301972 -2.247819 -0.840768 5 8 0 1.404087 3.476209 0.750988 6 8 0 -0.732536 3.518297 -0.873663 7 8 0 0.112900 0.477477 0.850506 8 8 0 -5.089843 -0.378156 -0.556237 9 8 0 1.605700 -0.034386 -1.708803 10 8 0 4.918697 -2.936837 -0.481103 11 7 0 2.391762 0.099324 0.455003 12 7 0 3.267613 -1.459161 -1.047347 13 6 0 -1.905594 0.461547 -0.457626 14 6 0 1.383411 1.097724 0.821187 15 6 0 -0.875917 1.316495 0.246328 16 6 0 1.297329 2.333345 -0.099771 17 6 0 -0.120415 2.254242 -0.721349 18 6 0 2.359552 -0.442076 -0.837856 19 6 0 4.182857 -2.030072 -0.133088 20 6 0 3.237600 -0.416738 1.419782 21 6 0 4.112666 -1.416553 1.185160 22 1 0 -3.935294 -2.524655 -1.523701 23 1 0 -3.568795 -2.119903 1.950698 24 1 0 1.433419 4.252962 0.168754 25 1 0 -0.761833 3.916328 0.013372 26 1 0 3.261634 -1.855520 -1.980990 27 1 0 -2.578098 1.108255 -1.032327 28 1 0 -1.405166 -0.247923 -1.123786 29 1 0 1.664056 1.447748 1.821106 30 1 0 -1.373864 1.915675 1.024782 31 1 0 2.083478 2.337964 -0.859110 32 1 0 -0.061234 1.813405 -1.716662 33 1 0 3.151377 0.053893 2.393148 34 1 0 4.768625 -1.788511 1.960543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3890129 0.1559603 0.1254259 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.9522883132 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73200591 A.U. after 10 cycles Convg = 0.3815D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000048190 RMS 0.000010253 Step number 38 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.86D+00 RLast= 3.79D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00061 0.00216 0.00256 0.00302 0.00346 Eigenvalues --- 0.00440 0.01127 0.01324 0.01884 0.02471 Eigenvalues --- 0.02620 0.02640 0.02671 0.02751 0.02834 Eigenvalues --- 0.02971 0.03197 0.03716 0.03951 0.04230 Eigenvalues --- 0.04418 0.05014 0.05024 0.05312 0.05475 Eigenvalues --- 0.05843 0.06014 0.06073 0.06256 0.06634 Eigenvalues --- 0.07387 0.07838 0.08889 0.11544 0.11770 Eigenvalues --- 0.13786 0.14123 0.14229 0.14608 0.15476 Eigenvalues --- 0.15622 0.15944 0.16010 0.16069 0.16358 Eigenvalues --- 0.16895 0.17546 0.18599 0.19577 0.20113 Eigenvalues --- 0.20861 0.21472 0.21841 0.22104 0.22315 Eigenvalues --- 0.22732 0.23194 0.24596 0.24918 0.25273 Eigenvalues --- 0.26163 0.27860 0.28788 0.31239 0.33713 Eigenvalues --- 0.33949 0.34047 0.34244 0.34302 0.35118 Eigenvalues --- 0.37219 0.37530 0.38977 0.41293 0.42035 Eigenvalues --- 0.44817 0.46450 0.48395 0.48550 0.49501 Eigenvalues --- 0.51099 0.51673 0.52300 0.53005 0.56367 Eigenvalues --- 0.59837 0.61018 0.61136 0.64377 0.75713 Eigenvalues --- 0.77270 0.77847 0.93808 0.95977 0.98149 Eigenvalues --- 1.017721000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.343 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.27201 0.17618 -0.78734 0.66303 -0.41211 DIIS coeff's: 0.10032 -0.06440 0.14200 -0.08218 -0.10165 DIIS coeff's: 0.09917 0.02956 -0.03453 0.00233 -0.01417 DIIS coeff's: 0.01177 Cosine: 0.543 > 0.500 Length: 2.087 GDIIS step was calculated using 16 of the last 18 vectors. Iteration 1 RMS(Cart)= 0.00346665 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03810 -0.00004 0.00012 -0.00007 0.00005 3.03816 R2 3.03828 -0.00002 0.00010 -0.00004 0.00006 3.03834 R3 3.07281 -0.00000 0.00000 -0.00002 -0.00002 3.07279 R4 2.78537 0.00002 -0.00004 0.00002 -0.00002 2.78535 R5 2.72935 0.00002 0.00007 0.00003 0.00010 2.72945 R6 1.83646 0.00001 -0.00001 0.00000 -0.00001 1.83645 R7 1.83618 0.00000 -0.00001 -0.00000 -0.00001 1.83617 R8 2.69995 -0.00001 -0.00011 -0.00004 -0.00016 2.69979 R9 1.83528 0.00000 0.00006 -0.00004 0.00003 1.83530 R10 2.66962 0.00001 0.00013 -0.00005 0.00008 2.66970 R11 1.83811 -0.00001 -0.00004 0.00000 -0.00003 1.83808 R12 2.67232 0.00000 0.00001 0.00004 0.00005 2.67237 R13 2.70352 -0.00002 -0.00002 -0.00005 -0.00007 2.70346 R14 2.30907 -0.00002 -0.00002 -0.00001 -0.00003 2.30904 R15 2.30268 0.00000 0.00004 -0.00001 0.00003 2.30270 R16 2.76938 -0.00001 0.00007 -0.00011 -0.00004 2.76934 R17 2.64942 0.00005 0.00008 0.00007 0.00015 2.64957 R18 2.61340 -0.00003 -0.00004 -0.00005 -0.00009 2.61331 R19 2.60681 -0.00001 -0.00005 -0.00001 -0.00006 2.60675 R20 2.67213 0.00003 -0.00003 0.00005 0.00002 2.67215 R21 1.91677 -0.00000 -0.00000 -0.00001 -0.00001 1.91676 R22 2.85763 -0.00000 0.00002 -0.00003 -0.00001 2.85762 R23 2.07076 -0.00000 0.00000 0.00000 0.00000 2.07076 R24 2.06797 0.00000 -0.00002 -0.00000 -0.00002 2.06795 R25 2.91676 0.00002 -0.00000 0.00006 0.00006 2.91681 R26 2.07105 -0.00000 -0.00000 0.00001 0.00000 2.07106 R27 2.91934 -0.00000 0.00001 -0.00006 -0.00005 2.91929 R28 2.08124 0.00000 0.00001 0.00001 0.00003 2.08127 R29 2.92915 -0.00000 -0.00003 -0.00000 -0.00004 2.92911 R30 2.06547 0.00000 0.00007 -0.00003 0.00004 2.06550 R31 2.06014 -0.00001 0.00000 0.00001 0.00001 2.06015 R32 2.75090 -0.00001 -0.00013 0.00001 -0.00012 2.75078 R33 2.54967 0.00001 0.00004 0.00000 0.00004 2.54971 R34 2.04961 0.00000 -0.00001 0.00001 -0.00001 2.04960 R35 2.04392 -0.00000 -0.00001 -0.00001 -0.00001 2.04391 A1 1.74536 0.00000 0.00004 0.00006 0.00010 1.74546 A2 1.76533 0.00001 0.00002 -0.00002 0.00000 1.76534 A3 2.08426 -0.00001 -0.00005 -0.00004 -0.00008 2.08417 A4 1.85594 -0.00000 -0.00004 -0.00003 -0.00007 1.85587 A5 1.98854 -0.00000 -0.00000 -0.00006 -0.00006 1.98848 A6 1.99123 0.00001 0.00003 0.00008 0.00011 1.99134 A7 2.08426 0.00000 -0.00023 0.00007 -0.00017 2.08410 A8 1.95703 0.00001 -0.00009 0.00008 -0.00002 1.95702 A9 1.91332 -0.00000 -0.00003 0.00006 0.00003 1.91335 A10 1.85984 0.00001 -0.00004 -0.00003 -0.00007 1.85978 A11 1.85550 -0.00000 0.00027 -0.00007 0.00020 1.85570 A12 1.93370 0.00000 0.00005 -0.00015 -0.00007 1.93363 A13 2.06882 -0.00000 -0.00003 0.00005 0.00001 2.06883 A14 2.09525 0.00000 0.00005 -0.00002 0.00003 2.09527 A15 2.10978 -0.00000 0.00000 0.00000 0.00000 2.10978 A16 2.24665 -0.00000 0.00001 0.00001 0.00003 2.24668 A17 2.00868 0.00001 0.00006 0.00000 0.00007 2.00874 A18 2.02772 -0.00000 -0.00008 -0.00001 -0.00009 2.02763 A19 1.89808 -0.00000 0.00005 -0.00005 0.00000 1.89808 A20 1.91111 0.00000 0.00010 0.00003 0.00013 1.91124 A21 1.91094 -0.00000 -0.00009 -0.00004 -0.00013 1.91081 A22 1.90537 -0.00000 -0.00008 -0.00005 -0.00013 1.90524 A23 1.91616 0.00001 0.00003 0.00010 0.00013 1.91629 A24 1.92197 0.00000 -0.00000 0.00000 0.00000 1.92198 A25 1.90134 -0.00001 0.00000 -0.00004 -0.00005 1.90129 A26 1.88955 -0.00000 -0.00003 0.00000 -0.00002 1.88954 A27 1.92968 0.00000 -0.00005 0.00002 -0.00003 1.92965 A28 2.02047 0.00002 -0.00002 0.00010 0.00007 2.02054 A29 1.84353 -0.00000 0.00000 0.00003 0.00003 1.84356 A30 1.87863 -0.00000 0.00010 -0.00011 -0.00001 1.87863 A31 1.91310 -0.00001 0.00006 -0.00000 0.00006 1.91315 A32 1.85721 0.00000 -0.00004 -0.00005 -0.00007 1.85714 A33 1.91034 0.00001 -0.00005 0.00003 -0.00003 1.91031 A34 1.96556 0.00000 0.00002 0.00005 0.00006 1.96562 A35 1.90579 -0.00000 0.00003 -0.00007 -0.00003 1.90576 A36 1.91093 -0.00000 -0.00003 0.00004 0.00001 1.91094 A37 1.85552 0.00002 0.00003 0.00015 0.00018 1.85570 A38 1.92618 -0.00001 -0.00007 0.00003 -0.00004 1.92614 A39 1.93538 -0.00001 -0.00006 0.00009 0.00003 1.93541 A40 1.82289 -0.00001 -0.00002 -0.00007 -0.00008 1.82281 A41 1.95821 -0.00000 0.00006 -0.00006 -0.00001 1.95821 A42 1.96005 0.00000 0.00006 -0.00013 -0.00007 1.95997 A43 1.98098 -0.00001 0.00002 -0.00002 -0.00001 1.98097 A44 1.97566 0.00001 0.00006 0.00006 0.00011 1.97577 A45 1.86179 -0.00000 -0.00010 0.00004 -0.00006 1.86174 A46 1.79989 0.00000 -0.00000 -0.00003 -0.00001 1.79988 A47 1.93154 -0.00000 -0.00000 -0.00000 -0.00001 1.93154 A48 1.91463 -0.00000 0.00003 -0.00005 -0.00002 1.91461 A49 2.14435 -0.00001 -0.00002 0.00000 -0.00002 2.14433 A50 2.14585 0.00001 0.00007 0.00001 0.00008 2.14592 A51 1.99285 -0.00001 -0.00004 -0.00001 -0.00006 1.99279 A52 2.10210 -0.00000 -0.00006 -0.00001 -0.00007 2.10203 A53 2.21602 0.00001 0.00001 0.00002 0.00004 2.21606 A54 1.96507 -0.00000 0.00004 -0.00001 0.00003 1.96510 A55 2.15542 0.00001 -0.00001 0.00003 0.00003 2.15545 A56 1.99932 -0.00000 0.00001 0.00001 0.00003 1.99935 A57 2.12841 -0.00001 -0.00001 -0.00004 -0.00005 2.12836 A58 2.09561 0.00000 -0.00001 -0.00001 -0.00002 2.09559 A59 2.06577 -0.00000 0.00008 -0.00002 0.00007 2.06584 A60 2.12176 -0.00000 -0.00007 0.00002 -0.00005 2.12172 D1 3.05939 0.00000 -0.00126 -0.00000 -0.00126 3.05813 D2 1.15666 0.00000 -0.00123 0.00001 -0.00121 1.15544 D3 -1.04358 -0.00000 -0.00126 -0.00005 -0.00131 -1.04488 D4 -0.73081 -0.00003 -0.00164 -0.00115 -0.00279 -0.73360 D5 1.09912 -0.00002 -0.00161 -0.00115 -0.00277 1.09636 D6 -2.97543 -0.00002 -0.00161 -0.00111 -0.00272 -2.97815 D7 -2.63251 0.00002 0.00041 -0.00023 0.00017 -2.63233 D8 1.83523 0.00002 0.00037 -0.00028 0.00009 1.83532 D9 -0.37178 0.00002 0.00039 -0.00025 0.00014 -0.37164 D10 2.98836 -0.00002 -0.00348 -0.00096 -0.00444 2.98392 D11 0.90767 -0.00001 -0.00347 -0.00089 -0.00435 0.90332 D12 -1.20113 -0.00001 -0.00347 -0.00089 -0.00436 -1.20549 D13 3.05199 -0.00000 0.00009 -0.00024 -0.00016 3.05183 D14 -1.26428 -0.00001 0.00004 -0.00023 -0.00018 -1.26446 D15 0.91900 -0.00001 0.00003 -0.00031 -0.00028 0.91872 D16 1.03468 -0.00000 -0.00199 0.00026 -0.00171 1.03296 D17 -1.00936 -0.00001 -0.00204 0.00028 -0.00177 -1.01112 D18 -3.11672 -0.00001 -0.00204 0.00028 -0.00177 -3.11849 D19 -2.40390 -0.00001 0.00045 -0.00082 -0.00036 -2.40426 D20 -0.19315 -0.00000 0.00041 -0.00072 -0.00032 -0.19346 D21 1.86081 -0.00001 0.00048 -0.00083 -0.00035 1.86046 D22 2.54992 0.00000 -0.00025 0.00079 0.00055 2.55047 D23 0.41986 0.00000 -0.00028 0.00076 0.00049 0.42035 D24 -1.64347 0.00000 -0.00020 0.00073 0.00053 -1.64294 D25 1.16774 -0.00000 -0.00025 0.00005 -0.00020 1.16754 D26 -0.96579 -0.00000 -0.00020 0.00001 -0.00019 -0.96598 D27 -3.04221 -0.00000 -0.00031 0.00007 -0.00025 -3.04246 D28 -1.82874 -0.00000 -0.00034 -0.00019 -0.00052 -1.82926 D29 2.32092 -0.00001 -0.00028 -0.00023 -0.00052 2.32040 D30 0.24449 -0.00001 -0.00040 -0.00017 -0.00057 0.24392 D31 0.11694 0.00000 -0.00023 0.00005 -0.00018 0.11676 D32 -3.04250 0.00000 -0.00025 0.00019 -0.00006 -3.04256 D33 3.11217 0.00001 -0.00014 0.00029 0.00014 3.11231 D34 -0.04727 0.00001 -0.00016 0.00043 0.00027 -0.04700 D35 3.04110 0.00000 0.00001 0.00009 0.00010 3.04120 D36 -0.10930 0.00000 0.00006 0.00005 0.00011 -0.10919 D37 0.04808 -0.00000 -0.00007 -0.00016 -0.00023 0.04785 D38 -3.10232 -0.00000 -0.00002 -0.00020 -0.00022 -3.10254 D39 -3.13180 -0.00001 0.00044 -0.00041 0.00003 -3.13176 D40 0.02766 -0.00001 0.00046 -0.00055 -0.00009 0.02757 D41 -0.00897 0.00001 0.00026 0.00021 0.00047 -0.00850 D42 -3.13270 0.00001 0.00028 0.00007 0.00035 -3.13235 D43 3.13480 0.00001 -0.00046 0.00031 -0.00015 3.13464 D44 -0.00469 0.00001 -0.00046 0.00034 -0.00013 -0.00481 D45 0.01215 -0.00001 -0.00028 -0.00032 -0.00060 0.01155 D46 -3.12734 -0.00001 -0.00028 -0.00029 -0.00057 -3.12791 D47 1.19314 -0.00000 -0.00014 -0.00003 -0.00018 1.19295 D48 -3.02616 -0.00000 -0.00014 -0.00006 -0.00019 -3.02635 D49 -0.89944 -0.00000 -0.00014 -0.00003 -0.00017 -0.89961 D50 -3.00577 -0.00000 -0.00004 -0.00005 -0.00010 -3.00588 D51 -0.94188 -0.00000 -0.00004 -0.00008 -0.00011 -0.94199 D52 1.18483 -0.00000 -0.00004 -0.00005 -0.00009 1.18475 D53 -0.89731 0.00000 -0.00008 -0.00002 -0.00010 -0.89742 D54 1.16658 0.00000 -0.00007 -0.00005 -0.00012 1.16647 D55 -2.98989 -0.00000 -0.00007 -0.00002 -0.00009 -2.98998 D56 1.92675 -0.00000 -0.00045 0.00046 0.00001 1.92676 D57 -0.11055 -0.00000 -0.00037 0.00039 0.00002 -0.11053 D58 -2.23800 0.00000 -0.00047 0.00063 0.00016 -2.23784 D59 -2.21666 -0.00000 -0.00048 0.00047 -0.00001 -2.21667 D60 2.02923 0.00000 -0.00041 0.00041 -0.00001 2.02922 D61 -0.09822 0.00000 -0.00050 0.00064 0.00014 -0.09809 D62 -0.15962 -0.00000 -0.00043 0.00049 0.00006 -0.15956 D63 -2.19692 0.00000 -0.00035 0.00042 0.00007 -2.19685 D64 1.95882 0.00000 -0.00044 0.00066 0.00021 1.95903 D65 -2.60735 -0.00001 -0.00005 -0.00054 -0.00059 -2.60794 D66 -0.46321 -0.00000 0.00003 -0.00050 -0.00047 -0.46368 D67 1.58325 -0.00001 0.00007 -0.00057 -0.00050 1.58275 D68 1.57940 -0.00001 -0.00011 -0.00054 -0.00065 1.57875 D69 -2.55964 -0.00000 -0.00003 -0.00049 -0.00053 -2.56017 D70 -0.51319 -0.00000 0.00001 -0.00057 -0.00056 -0.51375 D71 -0.54440 -0.00001 -0.00015 -0.00051 -0.00066 -0.54506 D72 1.59974 0.00000 -0.00007 -0.00047 -0.00054 1.59920 D73 -2.63699 -0.00000 -0.00003 -0.00055 -0.00057 -2.63756 D74 0.50005 -0.00002 0.00026 -0.00011 0.00015 0.50020 D75 -1.64764 -0.00001 0.00021 -0.00010 0.00011 -1.64753 D76 2.57719 -0.00001 0.00020 -0.00006 0.00014 2.57733 D77 2.48781 -0.00000 0.00026 0.00004 0.00030 2.48811 D78 0.34013 0.00000 0.00020 0.00005 0.00026 0.34038 D79 -1.71823 0.00000 0.00019 0.00009 0.00028 -1.71795 D80 -1.66913 -0.00001 0.00035 -0.00015 0.00020 -1.66893 D81 2.46637 -0.00000 0.00029 -0.00013 0.00016 2.46653 D82 0.40801 -0.00000 0.00028 -0.00009 0.00018 0.40820 D83 -3.13873 -0.00000 0.00017 0.00003 0.00020 -3.13853 D84 -0.00621 -0.00000 0.00026 -0.00005 0.00021 -0.00600 D85 0.00059 -0.00000 0.00018 -0.00001 0.00017 0.00076 D86 3.13311 -0.00000 0.00026 -0.00008 0.00018 3.13329 D87 -0.02245 -0.00000 0.00006 -0.00007 -0.00001 -0.02246 D88 3.12852 -0.00000 -0.00003 0.00001 -0.00002 3.12850 D89 3.12859 -0.00000 0.00000 -0.00003 -0.00002 3.12856 D90 -0.00364 -0.00000 -0.00009 0.00005 -0.00004 -0.00367 Item Value Threshold Converged? Maximum Force 0.000048 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.019001 0.010000 NO RMS Displacement 0.003467 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607723 0.000000 3 O 1.607822 2.463382 0.000000 4 O 1.626048 2.497910 2.588359 0.000000 5 O 7.080378 5.529798 7.834525 7.581127 0.000000 6 O 5.708462 4.473549 6.840792 6.310246 2.684574 7 O 4.439375 2.891789 5.047060 4.689810 3.266525 8 O 1.473946 2.661749 2.584615 2.602590 7.659994 9 O 5.952725 4.829725 6.982340 5.458717 4.291633 10 O 9.100426 8.105657 9.547359 8.268787 7.416116 11 N 6.483634 5.070286 7.078807 6.301060 3.530904 12 N 7.338131 6.255806 8.036365 6.629471 5.573696 13 C 2.636580 1.444362 3.847329 3.071199 4.636942 14 C 5.829226 4.280195 6.455052 5.997590 2.379727 15 C 3.920621 2.403576 4.821593 4.447671 3.180590 16 C 6.282932 4.779195 7.169744 6.536548 1.428667 17 C 5.160001 3.793059 6.252755 5.514267 2.446324 18 C 6.431146 5.211986 7.228431 5.950251 4.334997 19 C 8.213437 7.104085 8.691390 7.532286 6.230779 20 C 7.362926 5.970693 7.714497 7.166884 4.354681 21 C 8.166829 6.906217 8.480082 7.742158 5.609213 22 H 2.156284 3.311926 3.120682 0.971659 8.349285 23 H 2.169482 2.505401 0.971808 2.805796 7.585471 24 H 7.595998 6.108858 8.466828 8.106532 0.971201 25 H 5.940376 4.620085 6.896401 6.718268 2.331452 26 H 7.563728 6.633339 8.365793 6.682976 6.272434 27 H 2.827737 2.084210 4.224507 3.434142 4.963937 28 H 2.957576 2.082776 4.223550 2.771878 5.027687 29 H 6.417271 4.828563 6.840097 6.743552 2.308324 30 H 4.077749 2.579131 4.774664 4.953153 3.197447 31 H 7.019240 5.590551 7.995203 7.076672 2.085530 32 H 5.189865 4.019904 6.450254 5.269035 3.316744 33 H 7.574348 6.114331 7.781674 7.585466 4.178557 34 H 8.968295 7.721772 9.135634 8.566897 6.363786 6 7 8 9 10 6 O 0.000000 7 O 3.596487 0.000000 8 O 5.849549 5.456891 0.000000 9 O 4.334450 3.006481 6.807234 0.000000 10 O 8.588373 6.043664 10.337586 4.572445 0.000000 11 N 4.818390 2.343601 7.566872 2.306086 4.059534 12 N 6.388067 4.159790 8.447403 2.286808 2.286949 13 C 3.300129 2.405380 3.294933 3.760931 7.624466 14 C 3.634550 1.414155 6.780360 2.780680 5.520098 15 C 2.474447 1.430608 4.610356 3.436083 7.224940 16 C 2.474653 2.397976 6.952512 2.879635 6.405879 17 C 1.412745 2.383596 5.624347 3.032028 7.238629 18 C 5.024733 2.956862 7.459398 1.221889 3.591670 19 C 7.449473 4.880549 9.434042 3.620424 1.218539 20 C 6.042076 3.299799 8.561116 3.549268 3.576343 21 C 7.215828 4.438372 9.427302 4.070679 2.395258 22 H 6.866156 5.575868 2.622416 6.084667 8.939140 23 H 6.916983 4.640757 3.410694 6.672048 8.866853 24 H 2.513643 4.057536 8.028559 4.683861 8.016340 25 H 0.972668 3.645910 6.115990 4.917865 8.915882 26 H 6.786716 4.834784 8.607593 2.476532 2.482759 27 H 3.039081 3.344254 2.955946 4.390193 8.537209 28 H 3.833632 2.594138 3.734142 3.075425 6.903057 29 H 4.158630 2.071129 7.387244 3.828974 5.925963 30 H 2.566065 2.075835 4.639625 4.489264 8.087616 31 H 3.053397 3.204264 7.676242 2.565281 6.000492 32 H 2.016917 2.898853 5.607504 2.488525 6.992068 33 H 6.144876 3.434225 8.764610 4.384416 4.508751 34 H 8.152151 5.295772 10.275931 5.152209 2.702409 11 12 13 14 15 11 N 0.000000 12 N 2.335172 0.000000 13 C 4.408522 5.550447 0.000000 14 C 1.465470 3.684996 3.585904 0.000000 15 C 3.493273 5.152522 1.512186 2.341488 0.000000 16 C 2.548868 4.377695 3.727130 1.543510 2.424157 17 C 3.512579 5.037346 2.543679 2.445017 1.544823 18 C 1.402090 1.379433 4.377007 2.465065 3.838948 19 C 2.843943 1.414040 6.587335 4.304678 6.077549 20 C 1.382905 2.678449 5.545683 2.467736 4.615511 21 C 2.406758 2.387450 6.515762 3.728649 5.765329 22 H 7.138199 7.308676 3.763978 6.854334 5.220465 23 H 6.535768 7.494279 3.903311 6.015596 4.689323 24 H 4.272384 6.121412 5.090639 3.222443 3.736428 25 H 4.971704 6.802025 3.668206 3.633841 2.612155 26 H 3.242283 1.014306 5.865344 4.483540 5.669767 27 H 5.285219 6.385572 1.095801 4.373723 2.138999 28 H 4.127613 4.829052 1.094312 3.657013 2.145939 29 H 2.052819 4.387431 4.348178 1.095956 2.991185 30 H 4.219207 6.101338 2.143524 2.882906 1.101359 31 H 2.614179 3.982101 4.426879 2.202690 3.320139 32 H 3.697268 4.715694 2.610627 3.006419 2.182630 33 H 2.082154 3.760265 5.819945 2.585786 4.735299 34 H 3.388179 3.377706 7.447614 4.592130 6.666542 16 17 18 19 20 16 C 0.000000 17 C 1.550016 0.000000 18 C 3.062256 3.665301 0.000000 19 C 5.231349 6.100776 2.518501 0.000000 20 C 3.692639 4.795186 2.422535 2.430535 0.000000 21 C 4.861901 5.918441 2.848823 1.455651 1.349249 22 H 7.283194 6.166898 6.675061 8.264574 8.045265 23 H 6.910292 6.179817 6.763567 8.028097 7.039031 24 H 1.942972 2.683492 4.890343 6.864804 5.159838 25 H 2.600826 1.927273 5.428767 7.735840 6.062893 26 H 4.994606 5.469655 2.029378 2.072115 3.692651 27 H 4.170077 2.729483 5.179686 7.508722 6.493573 28 H 3.875405 2.841453 3.781619 5.949707 5.297633 29 H 2.146773 3.209092 3.335543 4.717832 2.472474 30 H 2.927878 2.175940 4.792363 6.912701 5.182604 31 H 1.093018 2.209725 2.794050 4.900464 3.756639 32 H 2.174912 1.090186 3.423260 5.940574 5.068571 33 H 3.853087 5.024446 3.363436 3.433395 1.084603 34 H 5.769075 6.887506 3.930364 2.187388 2.125595 21 22 23 24 25 21 C 0.000000 22 H 8.576253 0.000000 23 H 7.753610 3.515591 0.000000 24 H 6.352327 8.810177 8.298652 0.000000 25 H 7.320225 7.338077 6.935376 2.228093 0.000000 26 H 3.307721 7.254815 7.885325 6.728856 7.313758 27 H 7.487893 3.904109 4.506194 5.236377 3.501933 28 H 6.095828 3.429125 4.198898 5.476084 4.363419 29 H 3.821529 7.641852 6.338157 3.264042 3.905619 30 H 6.421049 5.723704 4.690237 3.751503 2.322966 31 H 4.731995 7.769474 7.729757 2.268362 3.369848 32 H 6.022635 5.819260 6.421466 3.426346 2.811886 33 H 2.132009 8.507406 7.080627 5.052561 5.992065 34 H 1.081590 9.417692 8.346580 7.129387 8.181419 26 27 28 29 30 26 H 0.000000 27 H 6.618395 0.000000 28 H 5.011315 1.795364 0.000000 29 H 5.283971 5.123511 4.579394 0.000000 30 H 6.689356 2.516543 3.049393 3.174604 0.000000 31 H 4.498176 4.824353 4.351207 2.855266 3.959614 32 H 4.957088 2.702302 2.531250 3.952797 3.041311 33 H 4.773973 6.758441 5.764860 2.117051 5.080730 34 H 4.220278 8.445969 7.072560 4.486670 7.233565 31 32 33 34 31 H 0.000000 32 H 2.368547 0.000000 33 H 4.114874 5.504947 0.000000 34 H 5.673205 7.058309 2.489320 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.970438 -1.087515 0.085036 2 8 0 -2.663605 -0.266130 0.534799 3 8 0 -4.351235 -1.791962 1.479254 4 8 0 -3.309220 -2.244754 -0.846426 5 8 0 1.402179 3.475686 0.751315 6 8 0 -0.734134 3.516096 -0.873944 7 8 0 0.113586 0.475690 0.850012 8 8 0 -5.092196 -0.372249 -0.549447 9 8 0 1.607086 -0.034832 -1.708847 10 8 0 4.922662 -2.934200 -0.480894 11 7 0 2.392846 0.099578 0.455072 12 7 0 3.270336 -1.457994 -1.047261 13 6 0 -1.905134 0.458904 -0.457789 14 6 0 1.383589 1.097057 0.821184 15 6 0 -0.875781 1.314235 0.246162 16 6 0 1.296652 2.332856 -0.099504 17 6 0 -0.120877 2.252575 -0.721369 18 6 0 2.361298 -0.441800 -0.837897 19 6 0 4.186062 -2.028017 -0.132915 20 6 0 3.239244 -0.415531 1.419800 21 6 0 4.115338 -1.414485 1.185226 22 1 0 -3.945087 -2.517586 -1.528597 23 1 0 -3.567791 -2.129115 1.945035 24 1 0 1.431103 4.252472 0.169080 25 1 0 -0.765553 3.913647 0.013214 26 1 0 3.265153 -1.854163 -1.980985 27 1 0 -2.578061 1.105509 -1.032116 28 1 0 -1.404587 -0.250144 -1.124290 29 1 0 1.663621 1.447091 1.821274 30 1 0 -1.373935 1.912982 1.024837 31 1 0 2.082908 2.338268 -0.858754 32 1 0 -0.061104 1.811743 -1.716658 33 1 0 3.152616 0.055057 2.393148 34 1 0 4.771705 -1.785647 1.960633 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3893865 0.1558006 0.1253606 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.8282885290 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1478.73200641 A.U. after 8 cycles Convg = 0.5707D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000067054 RMS 0.000010104 Step number 39 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 2.26D+00 RLast= 1.01D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00068 0.00180 0.00216 0.00297 0.00328 Eigenvalues --- 0.00399 0.01045 0.01336 0.01829 0.02400 Eigenvalues --- 0.02510 0.02622 0.02662 0.02680 0.02851 Eigenvalues --- 0.02976 0.03223 0.03708 0.03963 0.04252 Eigenvalues --- 0.04416 0.04752 0.05025 0.05313 0.05476 Eigenvalues --- 0.05842 0.06010 0.06093 0.06259 0.06656 Eigenvalues --- 0.07377 0.07837 0.08889 0.11544 0.11875 Eigenvalues --- 0.13796 0.14147 0.14255 0.14623 0.15413 Eigenvalues --- 0.15634 0.15912 0.15991 0.16049 0.16360 Eigenvalues --- 0.16892 0.17530 0.18600 0.19558 0.20160 Eigenvalues --- 0.20848 0.21497 0.21836 0.22248 0.22291 Eigenvalues --- 0.22861 0.23232 0.24630 0.24938 0.25280 Eigenvalues --- 0.26130 0.27863 0.28680 0.31170 0.33713 Eigenvalues --- 0.33955 0.34042 0.34245 0.34301 0.35107 Eigenvalues --- 0.37165 0.37532 0.38756 0.41319 0.42612 Eigenvalues --- 0.44782 0.46214 0.48409 0.48627 0.49701 Eigenvalues --- 0.51066 0.51678 0.52301 0.53580 0.55643 Eigenvalues --- 0.59776 0.61008 0.61149 0.64475 0.75974 Eigenvalues --- 0.77223 0.78818 0.93661 0.95936 0.98294 Eigenvalues --- 1.017011000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.238 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 2.81453 -2.07173 -0.33435 0.72175 -0.11639 DIIS coeff's: 0.27386 -0.40430 0.06581 0.16011 -0.01093 DIIS coeff's: -0.12710 -0.02994 0.15377 -0.07690 0.00477 DIIS coeff's: -0.02296 Cosine: 0.819 > 0.500 Length: 1.758 GDIIS step was calculated using 16 of the last 19 vectors. Iteration 1 RMS(Cart)= 0.00506466 RMS(Int)= 0.00000892 Iteration 2 RMS(Cart)= 0.00001328 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03816 -0.00007 -0.00015 -0.00001 -0.00016 3.03799 R2 3.03834 -0.00005 -0.00004 -0.00002 -0.00006 3.03829 R3 3.07279 0.00001 0.00006 -0.00002 0.00005 3.07283 R4 2.78535 0.00003 0.00003 -0.00000 0.00002 2.78538 R5 2.72945 0.00000 0.00016 -0.00002 0.00013 2.72958 R6 1.83645 0.00002 0.00002 -0.00000 0.00001 1.83646 R7 1.83617 0.00001 0.00000 0.00001 0.00001 1.83618 R8 2.69979 0.00002 -0.00003 0.00003 -0.00001 2.69978 R9 1.83530 -0.00002 -0.00003 -0.00001 -0.00003 1.83527 R10 2.66970 -0.00002 -0.00008 -0.00003 -0.00011 2.66959 R11 1.83808 0.00000 -0.00001 0.00001 0.00000 1.83808 R12 2.67237 0.00000 0.00014 0.00003 0.00017 2.67254 R13 2.70346 -0.00001 -0.00014 0.00001 -0.00013 2.70333 R14 2.30904 -0.00001 -0.00008 -0.00001 -0.00009 2.30895 R15 2.30270 -0.00001 0.00000 -0.00001 -0.00001 2.30270 R16 2.76934 -0.00001 -0.00026 -0.00004 -0.00029 2.76904 R17 2.64957 0.00001 0.00031 -0.00003 0.00028 2.64985 R18 2.61331 -0.00001 -0.00013 0.00002 -0.00011 2.61320 R19 2.60675 0.00001 -0.00007 0.00001 -0.00006 2.60669 R20 2.67215 0.00004 0.00013 0.00000 0.00013 2.67228 R21 1.91676 0.00000 -0.00000 0.00000 0.00000 1.91676 R22 2.85762 -0.00000 -0.00010 0.00001 -0.00008 2.85753 R23 2.07076 -0.00000 -0.00001 -0.00000 -0.00001 2.07075 R24 2.06795 0.00000 -0.00001 -0.00000 -0.00001 2.06794 R25 2.91681 0.00001 0.00017 -0.00000 0.00017 2.91698 R26 2.07106 0.00000 0.00003 0.00002 0.00005 2.07111 R27 2.91929 -0.00000 -0.00007 -0.00002 -0.00009 2.91921 R28 2.08127 0.00000 0.00005 0.00001 0.00006 2.08132 R29 2.92911 0.00000 -0.00004 -0.00000 -0.00004 2.92907 R30 2.06550 -0.00000 -0.00003 -0.00001 -0.00004 2.06546 R31 2.06015 -0.00001 0.00004 -0.00000 0.00004 2.06019 R32 2.75078 0.00002 -0.00008 0.00002 -0.00006 2.75072 R33 2.54971 0.00000 0.00004 -0.00000 0.00003 2.54974 R34 2.04960 0.00001 0.00002 0.00000 0.00002 2.04962 R35 2.04391 0.00000 -0.00001 0.00001 -0.00000 2.04391 A1 1.74546 0.00000 0.00010 0.00005 0.00014 1.74560 A2 1.76534 0.00000 0.00008 -0.00006 0.00002 1.76536 A3 2.08417 -0.00000 -0.00008 0.00003 -0.00005 2.08412 A4 1.85587 -0.00000 -0.00007 -0.00003 -0.00010 1.85577 A5 1.98848 -0.00000 -0.00007 -0.00002 -0.00009 1.98839 A6 1.99134 0.00000 0.00005 0.00002 0.00008 1.99141 A7 2.08410 0.00002 0.00004 -0.00002 0.00001 2.08411 A8 1.95702 0.00001 0.00012 -0.00000 0.00012 1.95714 A9 1.91335 0.00000 -0.00009 0.00009 -0.00000 1.91335 A10 1.85978 0.00002 0.00007 0.00012 0.00019 1.85997 A11 1.85570 -0.00002 -0.00006 -0.00005 -0.00011 1.85559 A12 1.93363 0.00000 -0.00041 -0.00013 -0.00056 1.93307 A13 2.06883 -0.00001 -0.00004 -0.00002 -0.00007 2.06877 A14 2.09527 0.00001 0.00005 0.00004 0.00009 2.09536 A15 2.10978 0.00000 0.00000 0.00001 0.00002 2.10980 A16 2.24668 -0.00000 0.00005 0.00001 0.00007 2.24675 A17 2.00874 0.00000 0.00008 -0.00003 0.00005 2.00879 A18 2.02763 0.00000 -0.00011 0.00002 -0.00009 2.02754 A19 1.89808 0.00000 -0.00004 0.00011 0.00007 1.89815 A20 1.91124 -0.00000 0.00010 0.00001 0.00010 1.91134 A21 1.91081 -0.00000 -0.00018 -0.00003 -0.00022 1.91060 A22 1.90524 -0.00000 -0.00018 0.00003 -0.00016 1.90508 A23 1.91629 0.00000 0.00028 -0.00008 0.00019 1.91648 A24 1.92198 0.00000 0.00003 -0.00002 0.00002 1.92199 A25 1.90129 0.00000 -0.00018 -0.00003 -0.00021 1.90108 A26 1.88954 -0.00000 -0.00009 -0.00002 -0.00011 1.88942 A27 1.92965 0.00000 0.00009 0.00005 0.00014 1.92979 A28 2.02054 0.00001 0.00017 0.00003 0.00020 2.02074 A29 1.84356 -0.00001 0.00017 -0.00004 0.00014 1.84370 A30 1.87863 -0.00000 -0.00016 0.00002 -0.00014 1.87849 A31 1.91315 -0.00000 0.00006 -0.00001 0.00005 1.91321 A32 1.85714 0.00000 -0.00034 -0.00012 -0.00046 1.85667 A33 1.91031 0.00000 0.00016 0.00019 0.00035 1.91066 A34 1.96562 0.00000 0.00016 0.00002 0.00019 1.96581 A35 1.90576 -0.00000 -0.00002 -0.00004 -0.00006 1.90571 A36 1.91094 -0.00000 -0.00003 -0.00005 -0.00007 1.91087 A37 1.85570 0.00000 0.00014 -0.00005 0.00009 1.85579 A38 1.92614 0.00000 0.00005 -0.00002 0.00003 1.92616 A39 1.93541 0.00000 0.00005 0.00000 0.00005 1.93546 A40 1.82281 0.00000 -0.00018 -0.00003 -0.00022 1.82259 A41 1.95821 -0.00000 0.00001 0.00003 0.00003 1.95824 A42 1.95997 0.00000 -0.00006 0.00007 0.00001 1.95998 A43 1.98097 0.00001 0.00004 0.00004 0.00009 1.98105 A44 1.97577 -0.00000 0.00016 -0.00003 0.00013 1.97589 A45 1.86174 -0.00000 0.00011 0.00003 0.00014 1.86188 A46 1.79988 -0.00000 -0.00018 -0.00005 -0.00024 1.79964 A47 1.93154 -0.00000 -0.00010 -0.00001 -0.00011 1.93143 A48 1.91461 0.00000 -0.00005 0.00003 -0.00001 1.91460 A49 2.14433 -0.00001 -0.00004 0.00001 -0.00004 2.14429 A50 2.14592 0.00001 0.00014 -0.00000 0.00013 2.14605 A51 1.99279 0.00000 -0.00009 -0.00000 -0.00009 1.99270 A52 2.10203 0.00000 -0.00008 0.00001 -0.00007 2.10196 A53 2.21606 0.00001 0.00007 0.00000 0.00007 2.21613 A54 1.96510 -0.00001 0.00001 -0.00002 -0.00001 1.96509 A55 2.15545 0.00001 0.00006 -0.00001 0.00005 2.15550 A56 1.99935 -0.00000 0.00003 -0.00001 0.00003 1.99937 A57 2.12836 -0.00001 -0.00010 0.00002 -0.00008 2.12828 A58 2.09559 0.00000 -0.00002 0.00001 -0.00001 2.09558 A59 2.06584 -0.00000 0.00003 -0.00001 0.00002 2.06586 A60 2.12172 0.00000 -0.00001 0.00000 -0.00001 2.12171 D1 3.05813 0.00001 -0.00103 0.00022 -0.00082 3.05731 D2 1.15544 0.00001 -0.00101 0.00025 -0.00076 1.15469 D3 -1.04488 0.00001 -0.00109 0.00025 -0.00084 -1.04573 D4 -0.73360 -0.00002 -0.00211 -0.00103 -0.00314 -0.73674 D5 1.09636 -0.00002 -0.00200 -0.00109 -0.00309 1.09327 D6 -2.97815 -0.00002 -0.00203 -0.00109 -0.00313 -2.98128 D7 -2.63233 0.00002 0.00084 -0.00015 0.00069 -2.63164 D8 1.83532 0.00002 0.00073 -0.00018 0.00055 1.83587 D9 -0.37164 0.00002 0.00083 -0.00014 0.00069 -0.37095 D10 2.98392 -0.00001 -0.00315 -0.00057 -0.00372 2.98021 D11 0.90332 -0.00001 -0.00296 -0.00066 -0.00363 0.89969 D12 -1.20549 -0.00001 -0.00295 -0.00063 -0.00357 -1.20906 D13 3.05183 0.00000 -0.00148 -0.00098 -0.00245 3.04938 D14 -1.26446 0.00000 -0.00159 -0.00105 -0.00264 -1.26711 D15 0.91872 0.00001 -0.00160 -0.00098 -0.00258 0.91615 D16 1.03296 0.00000 0.00069 0.00056 0.00124 1.03421 D17 -1.01112 0.00001 0.00078 0.00062 0.00141 -1.00971 D18 -3.11849 0.00000 0.00067 0.00059 0.00125 -3.11723 D19 -2.40426 -0.00001 -0.00258 -0.00081 -0.00339 -2.40765 D20 -0.19346 -0.00000 -0.00254 -0.00081 -0.00335 -0.19681 D21 1.86046 -0.00001 -0.00274 -0.00077 -0.00351 1.85695 D22 2.55047 0.00001 0.00298 0.00084 0.00382 2.55429 D23 0.42035 0.00001 0.00295 0.00089 0.00384 0.42419 D24 -1.64294 0.00001 0.00309 0.00091 0.00400 -1.63894 D25 1.16754 0.00000 -0.00021 0.00022 0.00002 1.16756 D26 -0.96598 0.00000 -0.00007 0.00026 0.00019 -0.96580 D27 -3.04246 0.00000 -0.00009 0.00024 0.00015 -3.04231 D28 -1.82926 -0.00000 -0.00018 -0.00006 -0.00024 -1.82950 D29 2.32040 -0.00000 -0.00005 -0.00003 -0.00007 2.32033 D30 0.24392 -0.00000 -0.00007 -0.00004 -0.00011 0.24381 D31 0.11676 0.00001 0.00040 0.00011 0.00051 0.11726 D32 -3.04256 0.00000 0.00059 -0.00002 0.00058 -3.04198 D33 3.11231 0.00001 0.00038 0.00039 0.00077 3.11308 D34 -0.04700 0.00001 0.00058 0.00027 0.00085 -0.04616 D35 3.04120 0.00000 -0.00020 0.00017 -0.00003 3.04117 D36 -0.10919 0.00000 -0.00029 0.00021 -0.00008 -0.10927 D37 0.04785 -0.00000 -0.00017 -0.00012 -0.00029 0.04756 D38 -3.10254 -0.00000 -0.00026 -0.00008 -0.00034 -3.10288 D39 -3.13176 -0.00002 -0.00063 -0.00051 -0.00115 -3.13291 D40 0.02757 -0.00001 -0.00083 -0.00039 -0.00122 0.02635 D41 -0.00850 0.00000 0.00096 -0.00013 0.00083 -0.00767 D42 -3.13235 0.00001 0.00077 -0.00001 0.00076 -3.13160 D43 3.13464 0.00001 0.00050 0.00034 0.00084 3.13548 D44 -0.00481 0.00001 0.00058 0.00031 0.00089 -0.00393 D45 0.01155 -0.00001 -0.00112 -0.00005 -0.00116 0.01039 D46 -3.12791 -0.00001 -0.00104 -0.00008 -0.00111 -3.12902 D47 1.19295 -0.00000 0.00012 0.00021 0.00034 1.19329 D48 -3.02635 0.00000 -0.00016 0.00008 -0.00008 -3.02643 D49 -0.89961 -0.00000 -0.00009 0.00001 -0.00009 -0.89969 D50 -3.00588 -0.00000 0.00011 0.00030 0.00041 -3.00547 D51 -0.94199 0.00000 -0.00017 0.00016 -0.00001 -0.94201 D52 1.18475 -0.00000 -0.00011 0.00009 -0.00002 1.18473 D53 -0.89742 0.00000 0.00021 0.00024 0.00045 -0.89697 D54 1.16647 0.00000 -0.00007 0.00010 0.00003 1.16649 D55 -2.98998 -0.00000 -0.00001 0.00004 0.00002 -2.98995 D56 1.92676 0.00000 0.00111 0.00033 0.00145 1.92821 D57 -0.11053 0.00000 0.00108 0.00039 0.00148 -0.10906 D58 -2.23784 0.00000 0.00127 0.00032 0.00158 -2.23625 D59 -2.21667 0.00000 0.00093 0.00030 0.00123 -2.21545 D60 2.02922 0.00000 0.00090 0.00036 0.00126 2.03048 D61 -0.09809 0.00000 0.00108 0.00028 0.00136 -0.09672 D62 -0.15956 0.00000 0.00114 0.00028 0.00142 -0.15814 D63 -2.19685 0.00000 0.00111 0.00034 0.00145 -2.19540 D64 1.95903 0.00000 0.00129 0.00026 0.00156 1.96059 D65 -2.60794 -0.00000 -0.00224 -0.00055 -0.00279 -2.61073 D66 -0.46368 -0.00000 -0.00215 -0.00060 -0.00275 -0.46643 D67 1.58275 -0.00000 -0.00234 -0.00060 -0.00295 1.57980 D68 1.57875 -0.00000 -0.00219 -0.00048 -0.00267 1.57609 D69 -2.56017 -0.00000 -0.00209 -0.00053 -0.00262 -2.56280 D70 -0.51375 0.00000 -0.00229 -0.00053 -0.00282 -0.51657 D71 -0.54506 0.00000 -0.00226 -0.00042 -0.00267 -0.54773 D72 1.59920 0.00000 -0.00216 -0.00047 -0.00263 1.59657 D73 -2.63756 0.00000 -0.00236 -0.00047 -0.00283 -2.64039 D74 0.50020 0.00000 0.00055 0.00021 0.00076 0.50096 D75 -1.64753 -0.00000 0.00053 0.00021 0.00074 -1.64678 D76 2.57733 -0.00000 0.00076 0.00024 0.00101 2.57834 D77 2.48811 0.00000 0.00063 0.00013 0.00076 2.48887 D78 0.34038 0.00000 0.00062 0.00013 0.00075 0.34113 D79 -1.71795 0.00000 0.00085 0.00016 0.00101 -1.71694 D80 -1.66893 0.00000 0.00049 0.00018 0.00067 -1.66827 D81 2.46653 -0.00000 0.00048 0.00018 0.00065 2.46718 D82 0.40820 -0.00000 0.00071 0.00021 0.00091 0.40911 D83 -3.13853 -0.00000 0.00001 -0.00014 -0.00013 -3.13866 D84 -0.00600 -0.00000 0.00001 -0.00011 -0.00010 -0.00610 D85 0.00076 -0.00000 -0.00007 -0.00011 -0.00018 0.00058 D86 3.13329 -0.00000 -0.00008 -0.00008 -0.00015 3.13314 D87 -0.02246 -0.00000 -0.00010 0.00003 -0.00007 -0.02252 D88 3.12850 0.00000 -0.00009 -0.00000 -0.00009 3.12840 D89 3.12856 -0.00000 -0.00000 -0.00001 -0.00001 3.12855 D90 -0.00367 0.00000 0.00000 -0.00004 -0.00004 -0.00371 Item Value Threshold Converged? Maximum Force 0.000067 0.002500 YES RMS Force 0.000010 0.001667 YES Maximum Displacement 0.025221 0.010000 NO RMS Displacement 0.005063 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607637 0.000000 3 O 1.607792 2.463442 0.000000 4 O 1.626073 2.497887 2.588261 0.000000 5 O 7.078558 5.528731 7.833267 7.582960 0.000000 6 O 5.705479 4.472778 6.839656 6.307075 2.684957 7 O 4.440619 2.892076 5.048141 4.693938 3.267404 8 O 1.473959 2.661643 2.584527 2.602686 7.655104 9 O 5.963352 4.836500 6.990343 5.472511 4.291171 10 O 9.112477 8.111169 9.555770 8.288570 7.415450 11 N 6.489198 5.072797 7.082372 6.312378 3.530511 12 N 7.349111 6.261317 8.043974 6.646650 5.573327 13 C 2.636575 1.444433 3.847408 3.070768 4.636350 14 C 5.830869 4.280507 6.455933 6.003754 2.379874 15 C 3.920293 2.403654 4.821794 4.448739 3.179860 16 C 6.283537 4.779429 7.170191 6.540298 1.428663 17 C 5.159675 3.793195 6.252906 5.514794 2.446327 18 C 6.440540 5.217223 7.235126 5.964710 4.334626 19 C 8.223990 7.108929 8.698595 7.550301 6.230189 20 C 7.368108 5.972405 7.717472 7.179258 4.354085 21 C 8.174428 6.909176 8.484861 7.757620 5.608551 22 H 2.156307 3.311747 3.120829 0.971664 8.350117 23 H 2.169542 2.506824 0.971815 2.804391 7.588078 24 H 7.595461 6.109362 8.467000 8.108699 0.971183 25 H 5.937282 4.619717 6.895630 6.715877 2.330708 26 H 7.577286 6.640604 8.375687 6.702300 6.271956 27 H 2.826396 2.084339 4.224214 3.430819 4.962438 28 H 2.959035 2.082679 4.223773 2.772960 5.028624 29 H 6.416319 4.826737 6.838635 6.748225 2.308236 30 H 4.076284 2.579200 4.774590 4.953300 3.194766 31 H 7.021243 5.591486 7.996535 7.081858 2.085544 32 H 5.191014 4.020571 6.451053 5.269836 3.316978 33 H 7.576959 6.114329 7.782513 7.595526 4.177998 34 H 8.975372 7.724160 9.139863 8.582453 6.363016 6 7 8 9 10 6 O 0.000000 7 O 3.596774 0.000000 8 O 5.844385 5.456884 0.000000 9 O 4.335433 3.006484 6.819343 0.000000 10 O 8.589126 6.043282 10.351085 4.572478 0.000000 11 N 4.818792 2.343373 7.571702 2.306155 4.059548 12 N 6.388964 4.159174 8.459763 2.286821 2.286963 13 C 3.298799 2.405334 3.295223 3.768121 7.630235 14 C 3.634709 1.414245 6.780354 2.780626 5.519957 15 C 2.474430 1.430539 4.608731 3.439263 7.226542 16 C 2.474692 2.398024 6.951459 2.879402 6.406007 17 C 1.412687 2.383095 5.623016 3.033555 7.239670 18 C 5.025536 2.956600 7.469490 1.221842 3.591686 19 C 7.450180 4.880175 9.445413 3.620508 1.218535 20 C 6.042245 3.299691 8.565132 3.549287 3.576351 21 C 7.216197 4.438188 9.434456 4.070741 2.395272 22 H 6.861305 5.579692 2.622419 6.099989 8.962569 23 H 6.918965 4.643930 3.410869 6.678646 8.872818 24 H 2.515984 4.058897 8.025212 4.683152 8.014722 25 H 0.972669 3.647387 6.109443 4.918657 8.916088 26 H 6.787840 4.834471 8.623524 2.476646 2.482671 27 H 3.036915 3.344090 2.954980 4.397857 8.543528 28 H 3.832192 2.594102 3.737123 3.084575 6.911341 29 H 4.158224 2.071325 7.383633 3.828963 5.926014 30 H 2.566753 2.076048 4.635681 4.491590 8.087504 31 H 3.053149 3.203793 7.677286 2.563783 6.000667 32 H 2.016983 2.896862 5.609425 2.489787 6.993157 33 H 6.144794 3.434391 8.765151 4.384478 4.508740 34 H 8.152377 5.295664 10.282272 5.152273 2.702466 11 12 13 14 15 11 N 0.000000 12 N 2.335201 0.000000 13 C 4.411691 5.556335 0.000000 14 C 1.465315 3.684824 3.586740 0.000000 15 C 3.493896 5.154395 1.512141 2.341055 0.000000 16 C 2.548975 4.377902 3.727769 1.543600 2.423871 17 C 3.513071 5.038535 2.543765 2.444868 1.544777 18 C 1.402238 1.379402 4.382679 2.465009 3.841027 19 C 2.843967 1.414110 6.592589 4.304543 6.078953 20 C 1.382848 2.678437 5.548178 2.467612 4.615518 21 C 2.406759 2.387479 6.519393 3.728539 5.765857 22 H 7.150399 7.328536 3.763269 6.860435 5.220839 23 H 6.540049 7.499909 3.904353 6.018717 4.691978 24 H 4.271520 6.120423 5.091516 3.222544 3.737223 25 H 4.971778 6.802495 3.667230 3.634016 2.612616 26 H 3.242362 1.014306 5.872667 4.483465 5.672462 27 H 5.288171 6.391983 1.095795 4.374126 2.138840 28 H 4.132992 4.837341 1.094307 3.659427 2.146036 29 H 2.052807 4.387451 4.347207 1.095982 2.989340 30 H 4.217967 6.101810 2.143467 2.880823 1.101389 31 H 2.614394 3.982163 4.428276 2.202777 3.320062 32 H 3.697509 4.716826 2.611443 3.005764 2.182524 33 H 2.082129 3.760266 5.820952 2.585773 4.734501 34 H 3.388159 3.377748 7.450773 4.592019 6.666742 16 17 18 19 20 16 C 0.000000 17 C 1.549995 0.000000 18 C 3.062322 3.666443 0.000000 19 C 5.231511 6.101738 2.518577 0.000000 20 C 3.692701 4.795401 2.422625 2.430516 0.000000 21 C 4.862015 5.918958 2.848930 1.455621 1.349266 22 H 7.286523 6.166685 6.691147 8.285448 8.058817 23 H 6.913179 6.182058 6.769306 8.033655 7.042950 24 H 1.943085 2.684904 4.889500 6.863356 5.158505 25 H 2.600196 1.927149 5.429274 7.736034 6.062635 26 H 4.994723 5.471178 2.029380 2.072125 3.692650 27 H 4.170271 2.729484 5.185550 7.514314 6.495770 28 H 3.877389 2.841751 3.789539 5.957529 5.302636 29 H 2.146765 3.208335 3.335636 4.717876 2.472523 30 H 2.926152 2.175869 4.793101 6.912317 5.180353 31 H 1.092996 2.209697 2.793613 4.900721 3.757116 32 H 2.174900 1.090205 3.424144 5.941537 5.068676 33 H 3.853155 5.024298 3.363565 3.433355 1.084612 34 H 5.769147 6.887865 3.930470 2.187371 2.125606 21 22 23 24 25 21 C 0.000000 22 H 8.593749 0.000000 23 H 7.758205 3.514214 0.000000 24 H 6.350763 8.811218 8.302446 0.000000 25 H 7.320082 7.333716 6.938769 2.228978 0.000000 26 H 3.307717 7.277554 7.892249 6.727733 7.314465 27 H 7.491463 3.899968 4.507037 5.236610 3.499661 28 H 6.102107 3.430683 4.198495 5.478018 4.362609 29 H 3.821596 7.646236 6.340076 3.263782 3.905011 30 H 6.419393 5.722726 4.693971 3.750997 2.323880 31 H 4.732465 7.774675 7.732747 2.267682 3.368713 32 H 6.023125 5.819922 6.422863 3.427929 2.811874 33 H 2.131985 8.518182 7.083580 5.051286 5.991564 34 H 1.081589 9.435430 8.350840 7.127608 8.181084 26 27 28 29 30 26 H 0.000000 27 H 6.626575 0.000000 28 H 5.020907 1.795366 0.000000 29 H 5.284032 5.121840 4.580491 0.000000 30 H 6.690952 2.516332 3.049450 3.170273 0.000000 31 H 4.497774 4.825546 4.354107 2.855801 3.958193 32 H 4.958612 2.704133 2.531644 3.951911 3.041695 33 H 4.773990 6.758909 5.768398 2.117160 5.077344 34 H 4.220281 8.448995 7.078460 4.486719 7.231381 31 32 33 34 31 H 0.000000 32 H 2.368681 0.000000 33 H 4.115539 5.504727 0.000000 34 H 5.673751 7.058695 2.489259 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.974515 -1.086330 0.085421 2 8 0 -2.664019 -0.270346 0.534048 3 8 0 -4.352286 -1.796029 1.477762 4 8 0 -3.319669 -2.241230 -0.853459 5 8 0 1.398325 3.473416 0.754222 6 8 0 -0.736874 3.512723 -0.873161 7 8 0 0.114083 0.470391 0.846396 8 8 0 -5.096681 -0.365309 -0.541817 9 8 0 1.613549 -0.032763 -1.710435 10 8 0 4.931966 -2.928008 -0.480306 11 7 0 2.394657 0.099617 0.455366 12 7 0 3.277413 -1.454569 -1.047434 13 6 0 -1.906627 0.456316 -0.458275 14 6 0 1.382899 1.094527 0.820947 15 6 0 -0.876130 1.310125 0.245755 16 6 0 1.294946 2.331551 -0.098149 17 6 0 -0.122090 2.249969 -0.720916 18 6 0 2.366537 -0.439955 -0.838598 19 6 0 4.192967 -2.023792 -0.132309 20 6 0 3.240416 -0.415085 1.420790 21 6 0 4.118874 -1.412037 1.186439 22 1 0 -3.958471 -2.508980 -1.534909 23 1 0 -3.568465 -2.139830 1.938033 24 1 0 1.428896 4.250943 0.173092 25 1 0 -0.768133 3.910203 0.014035 26 1 0 3.275296 -1.848988 -1.981911 27 1 0 -2.580035 1.104230 -1.030547 28 1 0 -1.407351 -0.251834 -1.126673 29 1 0 1.660326 1.443863 1.822034 30 1 0 -1.373153 1.907684 1.026106 31 1 0 2.081619 2.339030 -0.856918 32 1 0 -0.061206 1.809572 -1.716352 33 1 0 3.151312 0.054083 2.394609 34 1 0 4.774705 -1.782834 1.962473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3900889 0.1554549 0.1252150 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.5055947273 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.98D-02 ExpMax= 1.94D+04 ExpMxC= 2.91D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -1478.73200710 A.U. after 10 cycles Convg = 0.3788D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000038570 RMS 0.000008374 Step number 40 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 6.48D+00 RLast= 1.68D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00054 0.00147 0.00201 0.00298 0.00355 Eigenvalues --- 0.00381 0.00997 0.01326 0.01707 0.02138 Eigenvalues --- 0.02487 0.02625 0.02646 0.02672 0.02851 Eigenvalues --- 0.02983 0.03214 0.03695 0.03985 0.04242 Eigenvalues --- 0.04368 0.04497 0.05017 0.05324 0.05476 Eigenvalues --- 0.05848 0.06012 0.06094 0.06262 0.06658 Eigenvalues --- 0.07394 0.07832 0.08884 0.11548 0.11802 Eigenvalues --- 0.13828 0.14076 0.14226 0.14513 0.15345 Eigenvalues --- 0.15654 0.15919 0.15964 0.16032 0.16402 Eigenvalues --- 0.16902 0.17527 0.18482 0.19612 0.20109 Eigenvalues --- 0.20864 0.21500 0.21767 0.22198 0.22403 Eigenvalues --- 0.22567 0.23158 0.24575 0.24979 0.25281 Eigenvalues --- 0.26106 0.27819 0.28523 0.31100 0.33714 Eigenvalues --- 0.33958 0.33997 0.34249 0.34299 0.35116 Eigenvalues --- 0.37145 0.37528 0.38714 0.41144 0.42381 Eigenvalues --- 0.44789 0.46513 0.48423 0.48687 0.49395 Eigenvalues --- 0.51059 0.51739 0.52253 0.53335 0.56849 Eigenvalues --- 0.60162 0.60839 0.61041 0.62744 0.75139 Eigenvalues --- 0.77139 0.78702 0.93789 0.95769 0.98260 Eigenvalues --- 1.014101000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.486 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 6 DIIS coeff's: 2.47112 -2.44795 0.66248 0.51574 -0.08299 DIIS coeff's: 0.18051 -0.44933 0.07983 0.03685 0.05794 DIIS coeff's: -0.04355 -0.00023 0.01311 -0.01163 0.01644 DIIS coeff's: 0.00539 -0.02055 0.01680 Cosine: 0.536 > 0.500 Length: 2.761 GDIIS step was calculated using 18 of the last 20 vectors. Iteration 1 RMS(Cart)= 0.00412757 RMS(Int)= 0.00000581 Iteration 2 RMS(Cart)= 0.00000895 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03799 -0.00002 -0.00018 -0.00001 -0.00018 3.03781 R2 3.03829 -0.00004 -0.00008 -0.00001 -0.00010 3.03819 R3 3.07283 0.00001 0.00003 0.00001 0.00004 3.07287 R4 2.78538 0.00001 0.00003 -0.00001 0.00002 2.78540 R5 2.72958 -0.00003 0.00003 -0.00004 -0.00001 2.72957 R6 1.83646 0.00001 0.00002 0.00000 0.00002 1.83648 R7 1.83618 0.00001 0.00001 0.00001 0.00002 1.83620 R8 2.69978 0.00004 0.00012 0.00009 0.00021 2.69999 R9 1.83527 -0.00002 -0.00011 0.00001 -0.00010 1.83517 R10 2.66959 -0.00001 -0.00023 0.00003 -0.00020 2.66939 R11 1.83808 0.00001 0.00006 0.00001 0.00006 1.83814 R12 2.67254 -0.00000 0.00017 -0.00003 0.00013 2.67267 R13 2.70333 0.00000 -0.00003 -0.00004 -0.00007 2.70326 R14 2.30895 0.00000 -0.00005 0.00000 -0.00005 2.30889 R15 2.30270 -0.00001 -0.00004 0.00001 -0.00003 2.30266 R16 2.76904 0.00001 -0.00027 0.00006 -0.00021 2.76884 R17 2.64985 -0.00003 0.00009 -0.00002 0.00008 2.64992 R18 2.61320 0.00002 -0.00001 0.00001 0.00001 2.61321 R19 2.60669 0.00002 0.00001 0.00003 0.00004 2.60673 R20 2.67228 0.00000 0.00011 -0.00004 0.00007 2.67236 R21 1.91676 0.00000 -0.00000 0.00001 0.00001 1.91677 R22 2.85753 -0.00000 -0.00007 -0.00002 -0.00009 2.85744 R23 2.07075 -0.00000 -0.00001 -0.00000 -0.00002 2.07074 R24 2.06794 0.00000 0.00001 0.00002 0.00003 2.06797 R25 2.91698 0.00000 0.00026 -0.00001 0.00024 2.91722 R26 2.07111 -0.00000 0.00004 -0.00001 0.00003 2.07114 R27 2.91921 0.00000 -0.00012 0.00006 -0.00006 2.91915 R28 2.08132 -0.00000 0.00003 0.00000 0.00003 2.08136 R29 2.92907 0.00000 -0.00002 -0.00001 -0.00003 2.92904 R30 2.06546 -0.00000 -0.00010 -0.00000 -0.00010 2.06537 R31 2.06019 -0.00001 0.00003 0.00001 0.00004 2.06023 R32 2.75072 0.00003 0.00008 0.00000 0.00008 2.75081 R33 2.54974 -0.00001 -0.00001 -0.00001 -0.00002 2.54973 R34 2.04962 0.00000 0.00002 -0.00000 0.00001 2.04963 R35 2.04391 0.00000 0.00000 0.00001 0.00001 2.04391 A1 1.74560 -0.00000 0.00014 0.00002 0.00016 1.74576 A2 1.76536 0.00000 -0.00007 0.00001 -0.00006 1.76530 A3 2.08412 -0.00000 0.00000 -0.00004 -0.00004 2.08408 A4 1.85577 -0.00000 -0.00007 -0.00004 -0.00011 1.85567 A5 1.98839 0.00000 -0.00010 0.00002 -0.00009 1.98831 A6 1.99141 0.00000 0.00010 0.00003 0.00013 1.99154 A7 2.08411 0.00001 0.00012 -0.00006 0.00006 2.08418 A8 1.95714 0.00001 0.00016 0.00001 0.00017 1.95731 A9 1.91335 0.00000 0.00006 0.00003 0.00009 1.91344 A10 1.85997 0.00002 0.00043 0.00002 0.00045 1.86041 A11 1.85559 -0.00002 -0.00037 0.00002 -0.00035 1.85524 A12 1.93307 -0.00000 -0.00059 -0.00004 -0.00061 1.93246 A13 2.06877 0.00000 0.00001 0.00001 0.00003 2.06879 A14 2.09536 -0.00000 0.00003 -0.00002 0.00001 2.09537 A15 2.10980 0.00000 -0.00000 0.00002 0.00002 2.10981 A16 2.24675 -0.00000 0.00005 -0.00001 0.00004 2.24678 A17 2.00879 -0.00000 -0.00005 0.00001 -0.00005 2.00874 A18 2.02754 0.00001 0.00003 0.00000 0.00003 2.02758 A19 1.89815 0.00000 0.00012 -0.00005 0.00007 1.89822 A20 1.91134 -0.00000 0.00002 0.00003 0.00005 1.91139 A21 1.91060 0.00000 -0.00015 0.00005 -0.00011 1.91049 A22 1.90508 0.00000 -0.00009 0.00001 -0.00008 1.90500 A23 1.91648 -0.00000 0.00009 -0.00003 0.00006 1.91654 A24 1.92199 0.00000 0.00001 -0.00001 0.00000 1.92200 A25 1.90108 0.00000 -0.00021 0.00000 -0.00021 1.90087 A26 1.88942 -0.00000 -0.00014 0.00002 -0.00012 1.88930 A27 1.92979 -0.00000 0.00018 -0.00009 0.00009 1.92988 A28 2.02074 -0.00000 0.00025 -0.00001 0.00024 2.02098 A29 1.84370 -0.00000 0.00009 0.00007 0.00016 1.84385 A30 1.87849 0.00000 -0.00015 -0.00000 -0.00015 1.87833 A31 1.91321 -0.00000 0.00003 -0.00006 -0.00003 1.91318 A32 1.85667 0.00000 -0.00051 0.00000 -0.00050 1.85618 A33 1.91066 -0.00000 0.00042 -0.00009 0.00033 1.91099 A34 1.96581 -0.00000 0.00018 -0.00002 0.00016 1.96597 A35 1.90571 0.00000 -0.00006 0.00013 0.00008 1.90579 A36 1.91087 -0.00000 -0.00006 0.00002 -0.00004 1.91083 A37 1.85579 0.00000 0.00031 -0.00001 0.00030 1.85609 A38 1.92616 -0.00000 -0.00020 -0.00001 -0.00021 1.92595 A39 1.93546 0.00000 0.00006 -0.00002 0.00005 1.93551 A40 1.82259 0.00000 -0.00023 0.00000 -0.00022 1.82238 A41 1.95824 -0.00000 0.00003 0.00002 0.00005 1.95829 A42 1.95998 0.00000 0.00002 0.00001 0.00002 1.96000 A43 1.98105 0.00001 0.00017 0.00000 0.00016 1.98122 A44 1.97589 -0.00000 0.00007 0.00003 0.00009 1.97598 A45 1.86188 -0.00000 0.00027 0.00004 0.00031 1.86219 A46 1.79964 -0.00001 -0.00025 -0.00005 -0.00029 1.79935 A47 1.93143 -0.00000 -0.00018 -0.00003 -0.00021 1.93121 A48 1.91460 0.00000 -0.00010 0.00001 -0.00010 1.91449 A49 2.14429 -0.00000 -0.00000 0.00001 0.00001 2.14430 A50 2.14605 -0.00001 0.00002 -0.00001 0.00001 2.14606 A51 1.99270 0.00001 -0.00002 -0.00001 -0.00002 1.99268 A52 2.10196 0.00001 0.00002 0.00001 0.00003 2.10198 A53 2.21613 -0.00000 0.00004 -0.00003 0.00001 2.21614 A54 1.96509 -0.00001 -0.00005 0.00002 -0.00004 1.96506 A55 2.15550 0.00000 0.00005 -0.00002 0.00002 2.15552 A56 1.99937 -0.00000 0.00000 -0.00001 -0.00001 1.99937 A57 2.12828 0.00000 -0.00005 0.00003 -0.00002 2.12826 A58 2.09558 0.00000 0.00001 0.00000 0.00001 2.09559 A59 2.06586 -0.00000 -0.00005 0.00002 -0.00004 2.06582 A60 2.12171 0.00000 0.00005 -0.00002 0.00003 2.12174 D1 3.05731 0.00002 0.00060 0.00036 0.00096 3.05827 D2 1.15469 0.00002 0.00066 0.00039 0.00105 1.15573 D3 -1.04573 0.00002 0.00058 0.00037 0.00095 -1.04477 D4 -0.73674 -0.00002 -0.00291 -0.00061 -0.00352 -0.74026 D5 1.09327 -0.00001 -0.00296 -0.00060 -0.00356 1.08971 D6 -2.98128 -0.00002 -0.00295 -0.00059 -0.00354 -2.98482 D7 -2.63164 0.00001 -0.00049 0.00018 -0.00031 -2.63196 D8 1.83587 0.00001 -0.00060 0.00017 -0.00043 1.83544 D9 -0.37095 0.00001 -0.00048 0.00015 -0.00033 -0.37128 D10 2.98021 -0.00000 -0.00123 -0.00031 -0.00154 2.97867 D11 0.89969 -0.00000 -0.00120 -0.00031 -0.00151 0.89818 D12 -1.20906 -0.00000 -0.00113 -0.00035 -0.00148 -1.21054 D13 3.04938 0.00000 -0.00673 -0.00015 -0.00688 3.04249 D14 -1.26711 0.00000 -0.00693 -0.00016 -0.00708 -1.27419 D15 0.91615 0.00001 -0.00700 -0.00016 -0.00717 0.90898 D16 1.03421 0.00000 0.00366 0.00020 0.00387 1.03807 D17 -1.00971 0.00001 0.00382 0.00025 0.00406 -1.00565 D18 -3.11723 0.00001 0.00373 0.00020 0.00393 -3.11331 D19 -2.40765 -0.00000 -0.00358 -0.00016 -0.00375 -2.41139 D20 -0.19681 -0.00000 -0.00351 -0.00016 -0.00367 -0.20048 D21 1.85695 -0.00000 -0.00367 -0.00020 -0.00387 1.85308 D22 2.55429 0.00000 0.00393 0.00012 0.00405 2.55834 D23 0.42419 0.00001 0.00400 0.00017 0.00418 0.42837 D24 -1.63894 0.00000 0.00414 0.00019 0.00433 -1.63461 D25 1.16756 0.00001 0.00065 0.00016 0.00082 1.16838 D26 -0.96580 0.00001 0.00083 0.00014 0.00097 -0.96483 D27 -3.04231 0.00000 0.00081 0.00010 0.00091 -3.04140 D28 -1.82950 0.00000 0.00033 0.00005 0.00038 -1.82913 D29 2.32033 0.00000 0.00050 0.00003 0.00053 2.32086 D30 0.24381 0.00000 0.00048 -0.00002 0.00047 0.24428 D31 0.11726 0.00001 0.00056 -0.00008 0.00048 0.11775 D32 -3.04198 -0.00000 0.00055 -0.00008 0.00047 -3.04151 D33 3.11308 0.00001 0.00089 0.00004 0.00093 3.11401 D34 -0.04616 0.00000 0.00088 0.00003 0.00091 -0.04524 D35 3.04117 0.00000 0.00011 0.00010 0.00021 3.04138 D36 -0.10927 0.00000 0.00010 0.00014 0.00023 -0.10903 D37 0.04756 -0.00000 -0.00022 -0.00002 -0.00025 0.04731 D38 -3.10288 -0.00000 -0.00024 0.00002 -0.00022 -3.10310 D39 -3.13291 -0.00001 -0.00143 -0.00014 -0.00157 -3.13449 D40 0.02635 -0.00001 -0.00142 -0.00014 -0.00156 0.02479 D41 -0.00767 -0.00001 0.00016 0.00005 0.00022 -0.00745 D42 -3.13160 -0.00000 0.00018 0.00005 0.00023 -3.13136 D43 3.13548 0.00001 0.00114 0.00013 0.00127 3.13675 D44 -0.00393 0.00001 0.00113 0.00021 0.00133 -0.00259 D45 0.01039 0.00000 -0.00047 -0.00007 -0.00054 0.00985 D46 -3.12902 0.00000 -0.00048 0.00001 -0.00047 -3.12949 D47 1.19329 -0.00000 0.00059 -0.00006 0.00053 1.19382 D48 -3.02643 0.00000 0.00008 -0.00010 -0.00002 -3.02645 D49 -0.89969 -0.00000 0.00009 0.00000 0.00009 -0.89960 D50 -3.00547 -0.00000 0.00063 -0.00005 0.00058 -3.00488 D51 -0.94201 0.00000 0.00013 -0.00009 0.00004 -0.94197 D52 1.18473 0.00000 0.00014 0.00001 0.00015 1.18488 D53 -0.89697 -0.00000 0.00064 -0.00006 0.00057 -0.89639 D54 1.16649 0.00000 0.00014 -0.00011 0.00003 1.16652 D55 -2.98995 -0.00000 0.00015 -0.00001 0.00014 -2.98981 D56 1.92821 0.00000 0.00137 0.00006 0.00144 1.92964 D57 -0.10906 0.00000 0.00157 0.00007 0.00165 -0.10741 D58 -2.23625 -0.00000 0.00168 0.00005 0.00173 -2.23453 D59 -2.21545 0.00000 0.00116 0.00008 0.00124 -2.21421 D60 2.03048 0.00001 0.00136 0.00009 0.00145 2.03192 D61 -0.09672 0.00000 0.00146 0.00007 0.00153 -0.09519 D62 -0.15814 0.00000 0.00132 0.00016 0.00148 -0.15666 D63 -2.19540 0.00000 0.00152 0.00017 0.00168 -2.19371 D64 1.96059 0.00000 0.00162 0.00015 0.00177 1.96236 D65 -2.61073 0.00000 -0.00286 -0.00011 -0.00297 -2.61370 D66 -0.46643 -0.00000 -0.00285 -0.00011 -0.00296 -0.46939 D67 1.57980 -0.00000 -0.00319 -0.00014 -0.00333 1.57647 D68 1.57609 0.00000 -0.00267 -0.00003 -0.00270 1.57339 D69 -2.56280 0.00000 -0.00266 -0.00003 -0.00269 -2.56549 D70 -0.51657 0.00000 -0.00300 -0.00006 -0.00306 -0.51963 D71 -0.54773 0.00000 -0.00268 -0.00020 -0.00288 -0.55061 D72 1.59657 -0.00000 -0.00267 -0.00020 -0.00287 1.59370 D73 -2.64039 -0.00000 -0.00301 -0.00024 -0.00324 -2.64363 D74 0.50096 0.00000 0.00069 0.00000 0.00069 0.50165 D75 -1.64678 -0.00000 0.00061 0.00002 0.00063 -1.64615 D76 2.57834 0.00000 0.00100 0.00007 0.00107 2.57941 D77 2.48887 0.00000 0.00084 -0.00001 0.00083 2.48970 D78 0.34113 -0.00000 0.00076 0.00001 0.00077 0.34190 D79 -1.71694 0.00000 0.00115 0.00007 0.00121 -1.71573 D80 -1.66827 0.00000 0.00074 0.00003 0.00077 -1.66750 D81 2.46718 -0.00000 0.00066 0.00004 0.00071 2.46789 D82 0.40911 0.00000 0.00105 0.00010 0.00115 0.41026 D83 -3.13866 -0.00000 -0.00031 -0.00009 -0.00040 -3.13906 D84 -0.00610 -0.00000 -0.00037 0.00002 -0.00035 -0.00645 D85 0.00058 -0.00000 -0.00030 -0.00017 -0.00047 0.00011 D86 3.13314 -0.00000 -0.00035 -0.00007 -0.00042 3.13272 D87 -0.02252 0.00000 -0.00008 0.00010 0.00001 -0.02251 D88 3.12840 0.00000 -0.00003 -0.00001 -0.00004 3.12837 D89 3.12855 0.00000 -0.00007 0.00006 -0.00001 3.12854 D90 -0.00371 -0.00000 -0.00001 -0.00005 -0.00006 -0.00377 Item Value Threshold Converged? Maximum Force 0.000039 0.002500 YES RMS Force 0.000008 0.001667 YES Maximum Displacement 0.017548 0.010000 NO RMS Displacement 0.004126 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607541 0.000000 3 O 1.607742 2.463493 0.000000 4 O 1.626093 2.497762 2.588135 0.000000 5 O 7.076927 5.527548 7.831669 7.584077 0.000000 6 O 5.703388 4.471949 6.838249 6.305740 2.684996 7 O 4.441204 2.892365 5.049250 4.695438 3.268533 8 O 1.473969 2.661540 2.584420 2.602819 7.651492 9 O 5.974788 4.845196 7.000831 5.486546 4.290297 10 O 9.123656 8.117770 9.566105 8.304575 7.414880 11 N 6.493762 5.075494 7.086308 6.320320 3.530456 12 N 7.359549 6.267981 8.053428 6.661174 5.572989 13 C 2.636534 1.444426 3.847493 3.071296 4.635660 14 C 5.831872 4.280772 6.456769 6.007353 2.380331 15 C 3.920096 2.403669 4.821825 4.449523 3.179065 16 C 6.283974 4.779597 7.170521 6.543108 1.428773 17 C 5.159530 3.793254 6.252925 5.515819 2.446222 18 C 6.449682 5.223577 7.243437 5.977213 4.334144 19 C 8.233475 7.114555 8.707203 7.564337 6.229801 20 C 7.371591 5.973809 7.720176 7.186780 4.354122 21 C 8.180273 6.912099 8.489828 7.767941 5.608367 22 H 2.156394 3.311737 3.120577 0.971674 8.351103 23 H 2.169615 2.508428 0.971826 2.802785 7.589923 24 H 7.598078 6.112352 8.469475 8.113092 0.971129 25 H 5.937266 4.621062 6.896441 6.716600 2.327631 26 H 7.590346 6.649116 8.387702 6.719533 6.271363 27 H 2.825832 2.084365 4.223783 3.430680 4.960796 28 H 2.959614 2.082609 4.224398 2.774236 5.029426 29 H 6.414692 4.824649 6.836778 6.749873 2.308492 30 H 4.075692 2.579271 4.774143 4.953630 3.191818 31 H 7.022879 5.592371 7.997873 7.086107 2.085636 32 H 5.191990 4.021099 6.451819 5.271423 3.317129 33 H 7.577357 6.113300 7.782056 7.600036 4.178349 34 H 8.980290 7.726200 9.143813 8.592082 6.362901 6 7 8 9 10 6 O 0.000000 7 O 3.597116 0.000000 8 O 5.840739 5.456710 0.000000 9 O 4.336531 3.007377 6.830711 0.000000 10 O 8.590048 6.043249 10.362406 4.572526 0.000000 11 N 4.819296 2.343164 7.575444 2.306176 4.059586 12 N 6.390037 4.158972 8.470227 2.286822 2.287001 13 C 3.297469 2.405239 3.294759 3.777095 7.636935 14 C 3.634861 1.414314 6.780213 2.780665 5.519913 15 C 2.474452 1.430505 4.607730 3.443605 7.228690 16 C 2.474663 2.398079 6.950608 2.878708 6.406118 17 C 1.412583 2.382600 5.621937 3.035454 7.241039 18 C 5.026448 2.956796 7.478284 1.221815 3.591750 19 C 7.451046 4.880050 9.454733 3.620560 1.218518 20 C 6.042562 3.299315 8.567705 3.549319 3.576369 21 C 7.216696 4.437860 9.439675 4.070779 2.395302 22 H 6.859596 5.581156 2.622740 6.114983 8.980632 23 H 6.920481 4.647195 3.411067 6.688935 8.882150 24 H 2.521499 4.061622 8.026465 4.681447 8.011106 25 H 0.972703 3.649304 6.107578 4.919010 8.915536 26 H 6.789047 4.834496 8.637049 2.476618 2.482757 27 H 3.034806 3.343926 2.953883 4.407115 8.550736 28 H 3.830645 2.593829 3.737452 3.095654 6.920623 29 H 4.157700 2.071465 7.380446 3.828948 5.926129 30 H 2.567611 2.076267 4.634195 4.494868 8.087691 31 H 3.052779 3.203263 7.677849 2.561112 6.000715 32 H 2.017137 2.894617 5.610372 2.491297 6.994497 33 H 6.144800 3.433896 8.764355 4.384523 4.508761 34 H 8.152768 5.295294 10.286508 5.152319 2.702477 11 12 13 14 15 11 N 0.000000 12 N 2.335234 0.000000 13 C 4.415081 5.563243 0.000000 14 C 1.465205 3.684747 3.587553 0.000000 15 C 3.494664 5.156903 1.512092 2.340587 0.000000 16 C 2.549185 4.378037 3.728387 1.543728 2.423560 17 C 3.513749 5.040063 2.543834 2.444751 1.544746 18 C 1.402278 1.379423 4.389371 2.464968 3.843755 19 C 2.844022 1.414150 6.598542 4.304506 6.080781 20 C 1.382853 2.678457 5.550539 2.467528 4.615405 21 C 2.406769 2.387518 6.523100 3.728452 5.766394 22 H 7.158940 7.344595 3.763875 6.864210 5.221604 23 H 6.545228 7.508763 3.905919 6.021831 4.694380 24 H 4.269836 6.117909 5.094852 3.222784 3.740372 25 H 4.971124 6.802333 3.667743 3.633542 2.614085 26 H 3.242384 1.014309 5.881059 4.483397 5.675766 27 H 5.291358 6.399346 1.095787 4.374539 2.138730 28 H 4.138524 4.846703 1.094322 3.661716 2.146051 29 H 2.052844 4.387523 4.346024 1.096000 2.987266 30 H 4.216647 6.102704 2.143496 2.878521 1.101407 31 H 2.614726 3.981939 4.429675 2.202889 3.319961 32 H 3.697787 4.718197 2.612201 3.004978 2.182361 33 H 2.082135 3.760291 5.821276 2.585708 4.733171 34 H 3.388180 3.377783 7.453791 4.591951 6.666819 16 17 18 19 20 16 C 0.000000 17 C 1.549979 0.000000 18 C 3.062174 3.667870 0.000000 19 C 5.231711 6.102994 2.518653 0.000000 20 C 3.693073 4.795803 2.422677 2.430552 0.000000 21 C 4.862330 5.919676 2.848993 1.455664 1.349257 22 H 7.289480 6.167749 6.704609 8.301078 8.067072 23 H 6.915986 6.184304 6.777758 8.041846 7.046947 24 H 1.943450 2.688484 4.887445 6.860187 5.156217 25 H 2.598152 1.926840 5.429138 7.735483 6.061610 26 H 4.994643 5.472947 2.029371 2.072183 3.692678 27 H 4.170475 2.729502 5.192342 7.520573 6.497908 28 H 3.879247 2.841927 3.798515 5.966077 5.307480 29 H 2.146776 3.207503 3.335674 4.718010 2.472656 30 H 2.924282 2.175826 4.794262 6.912113 5.177696 31 H 1.092944 2.209658 2.792656 4.900955 3.758115 32 H 2.174827 1.090227 3.425204 5.942690 5.068855 33 H 3.853651 5.024209 3.363621 3.433394 1.084619 34 H 5.769531 6.888428 3.930538 2.187390 2.125616 21 22 23 24 25 21 C 0.000000 22 H 8.605214 0.000000 23 H 7.763689 3.512189 0.000000 24 H 6.347775 8.815631 8.307823 0.000000 25 H 7.319116 7.333958 6.942944 2.231123 0.000000 26 H 3.307779 7.296807 7.902955 6.725033 7.314517 27 H 7.495150 3.899889 4.508156 5.239747 3.499246 28 H 6.108465 3.432137 4.199692 5.481780 4.362792 29 H 3.821713 7.647962 6.341216 3.263378 3.903493 30 H 6.417457 5.722980 4.696532 3.753287 2.326395 31 H 4.733300 7.779326 7.736076 2.265770 3.365799 32 H 6.023718 5.821931 6.424809 3.431147 2.811809 33 H 2.131973 8.523213 7.085106 5.049457 5.990245 34 H 1.081593 9.446263 8.355364 7.124448 8.179931 26 27 28 29 30 26 H 0.000000 27 H 6.635754 0.000000 28 H 5.031656 1.795372 0.000000 29 H 5.284076 5.119988 4.581336 0.000000 30 H 6.692984 2.516352 3.049510 3.165439 0.000000 31 H 4.496925 4.826762 4.356912 2.856412 3.956632 32 H 4.960291 2.706011 2.531816 3.950850 3.042113 33 H 4.774024 6.758828 5.771255 2.117337 5.073090 34 H 4.220343 8.451951 7.084227 4.486871 7.228759 31 32 33 34 31 H 0.000000 32 H 2.368772 0.000000 33 H 4.116985 5.504465 0.000000 34 H 5.674855 7.059190 2.489265 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.978119 -1.085578 0.085117 2 8 0 -2.665347 -0.273124 0.533152 3 8 0 -4.355198 -1.797338 1.476535 4 8 0 -3.326996 -2.239990 -0.856981 5 8 0 1.394634 3.471203 0.757544 6 8 0 -0.739043 3.510195 -0.871905 7 8 0 0.114029 0.465188 0.842574 8 8 0 -5.099863 -0.361053 -0.538852 9 8 0 1.621084 -0.029392 -1.712517 10 8 0 4.940930 -2.922000 -0.479865 11 7 0 2.395883 0.099175 0.455801 12 7 0 3.284522 -1.450909 -1.047822 13 6 0 -1.908765 0.454981 -0.458723 14 6 0 1.381796 1.091749 0.820837 15 6 0 -0.876776 1.306721 0.245522 16 6 0 1.293275 2.330233 -0.096450 17 6 0 -0.123288 2.247971 -0.720163 18 6 0 2.371986 -0.437668 -0.839426 19 6 0 4.199283 -2.020016 -0.131771 20 6 0 3.240203 -0.416012 1.422231 21 6 0 4.120926 -1.410987 1.188039 22 1 0 -3.967438 -2.505461 -1.537798 23 1 0 -3.571808 -2.146488 1.933526 24 1 0 1.431246 4.249307 0.177626 25 1 0 -0.767674 3.908346 0.015116 26 1 0 3.285587 -1.843169 -1.983211 27 1 0 -2.582431 1.104505 -1.028847 28 1 0 -1.410925 -0.252283 -1.129151 29 1 0 1.656486 1.440119 1.823035 30 1 0 -1.372253 1.903083 1.027795 31 1 0 2.080364 2.339678 -0.854691 32 1 0 -0.061359 1.807980 -1.715737 33 1 0 3.147936 0.051050 2.396776 34 1 0 4.775552 -1.782196 1.964901 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3906746 0.1551399 0.1250800 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.1758413551 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1478.73200757 A.U. after 9 cycles Convg = 0.4428D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000033366 RMS 0.000008610 Step number 41 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 7.36D+00 RLast= 2.16D-02 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00046 0.00142 0.00207 0.00301 0.00337 Eigenvalues --- 0.00376 0.00950 0.01342 0.01653 0.01977 Eigenvalues --- 0.02483 0.02595 0.02627 0.02670 0.02760 Eigenvalues --- 0.02987 0.03226 0.03689 0.03913 0.04119 Eigenvalues --- 0.04273 0.04432 0.05020 0.05316 0.05472 Eigenvalues --- 0.05850 0.06025 0.06080 0.06261 0.06685 Eigenvalues --- 0.07400 0.07838 0.08895 0.11542 0.11881 Eigenvalues --- 0.13807 0.14046 0.14193 0.14448 0.15540 Eigenvalues --- 0.15579 0.15910 0.16008 0.16026 0.16553 Eigenvalues --- 0.16916 0.17604 0.18460 0.19582 0.20101 Eigenvalues --- 0.20863 0.21534 0.21729 0.22084 0.22248 Eigenvalues --- 0.22539 0.23160 0.24593 0.24906 0.25287 Eigenvalues --- 0.26387 0.27873 0.28661 0.31375 0.33719 Eigenvalues --- 0.33957 0.34018 0.34244 0.34301 0.35136 Eigenvalues --- 0.37189 0.37539 0.38906 0.41061 0.42060 Eigenvalues --- 0.44818 0.46548 0.47384 0.48422 0.48946 Eigenvalues --- 0.51090 0.51709 0.52183 0.52708 0.56770 Eigenvalues --- 0.59740 0.60771 0.61019 0.63891 0.74809 Eigenvalues --- 0.77141 0.77977 0.93668 0.95863 0.97956 Eigenvalues --- 1.014771000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cosine: 0.254 < 0.500 Cut down GDIIS temporarily because of the cosine check. E 7 DIIS coeff's: 1.68998 -0.71091 -0.48033 0.67597 0.05870 DIIS coeff's: -0.35576 0.27655 -0.36199 0.28339 -0.08650 DIIS coeff's: -0.09056 0.08378 0.04390 -0.01218 -0.04949 DIIS coeff's: 0.02141 -0.00183 0.01587 Cosine: 0.834 > 0.500 Length: 1.567 GDIIS step was calculated using 18 of the last 21 vectors. Iteration 1 RMS(Cart)= 0.00219536 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03781 0.00002 -0.00004 0.00001 -0.00003 3.03778 R2 3.03819 -0.00001 -0.00005 0.00000 -0.00005 3.03814 R3 3.07287 0.00001 0.00000 0.00002 0.00002 3.07289 R4 2.78540 -0.00001 -0.00001 -0.00000 -0.00001 2.78539 R5 2.72957 -0.00002 -0.00004 -0.00002 -0.00006 2.72951 R6 1.83648 -0.00000 -0.00000 0.00001 0.00001 1.83649 R7 1.83620 -0.00000 0.00001 0.00000 0.00001 1.83621 R8 2.69999 0.00003 0.00007 0.00003 0.00011 2.70010 R9 1.83517 -0.00001 -0.00001 0.00001 -0.00001 1.83516 R10 2.66939 -0.00003 -0.00003 -0.00002 -0.00006 2.66934 R11 1.83814 -0.00000 0.00001 -0.00001 -0.00000 1.83814 R12 2.67267 -0.00000 0.00005 -0.00000 0.00005 2.67272 R13 2.70326 0.00001 -0.00004 0.00001 -0.00002 2.70324 R14 2.30889 0.00000 -0.00001 -0.00000 -0.00001 2.30888 R15 2.30266 0.00000 -0.00001 0.00001 -0.00000 2.30266 R16 2.76884 0.00000 -0.00009 0.00001 -0.00008 2.76876 R17 2.64992 -0.00003 -0.00001 -0.00002 -0.00003 2.64989 R18 2.61321 0.00002 0.00003 0.00001 0.00003 2.61324 R19 2.60673 0.00002 0.00002 0.00002 0.00005 2.60678 R20 2.67236 -0.00003 0.00001 -0.00003 -0.00002 2.67233 R21 1.91677 0.00000 0.00000 -0.00000 0.00000 1.91677 R22 2.85744 0.00000 -0.00002 0.00000 -0.00002 2.85742 R23 2.07074 0.00000 -0.00000 0.00000 -0.00000 2.07074 R24 2.06797 0.00000 0.00001 0.00000 0.00002 2.06799 R25 2.91722 -0.00002 -0.00001 0.00001 -0.00000 2.91722 R26 2.07114 0.00000 0.00002 -0.00000 0.00001 2.07115 R27 2.91915 0.00000 -0.00004 0.00002 -0.00001 2.91913 R28 2.08136 -0.00000 0.00002 -0.00001 0.00001 2.08136 R29 2.92904 0.00001 0.00002 -0.00002 -0.00000 2.92903 R30 2.06537 -0.00000 -0.00003 0.00000 -0.00003 2.06534 R31 2.06023 -0.00000 0.00000 0.00000 0.00000 2.06023 R32 2.75081 0.00001 0.00003 0.00001 0.00004 2.75085 R33 2.54973 -0.00001 -0.00001 -0.00000 -0.00001 2.54971 R34 2.04963 -0.00000 0.00000 -0.00000 -0.00000 2.04963 R35 2.04391 0.00000 0.00001 -0.00000 0.00001 2.04392 A1 1.74576 0.00000 0.00006 0.00003 0.00009 1.74585 A2 1.76530 0.00000 -0.00003 0.00004 0.00001 1.76531 A3 2.08408 -0.00001 -0.00001 -0.00007 -0.00008 2.08400 A4 1.85567 -0.00001 -0.00005 -0.00003 -0.00009 1.85558 A5 1.98831 0.00001 -0.00001 0.00002 0.00001 1.98832 A6 1.99154 -0.00000 0.00004 0.00002 0.00006 1.99160 A7 2.08418 -0.00000 0.00001 -0.00003 -0.00002 2.08415 A8 1.95731 -0.00000 0.00004 0.00003 0.00006 1.95737 A9 1.91344 -0.00000 0.00007 -0.00005 0.00001 1.91345 A10 1.86041 -0.00001 0.00005 -0.00005 0.00000 1.86042 A11 1.85524 -0.00002 -0.00010 -0.00003 -0.00013 1.85511 A12 1.93246 -0.00000 -0.00028 0.00001 -0.00026 1.93220 A13 2.06879 0.00001 -0.00001 -0.00001 -0.00002 2.06878 A14 2.09537 -0.00001 0.00003 -0.00001 0.00002 2.09539 A15 2.10981 0.00000 0.00002 0.00001 0.00004 2.10985 A16 2.24678 0.00000 0.00001 -0.00001 0.00001 2.24679 A17 2.00874 -0.00000 -0.00004 0.00000 -0.00003 2.00871 A18 2.02758 0.00000 0.00003 0.00000 0.00003 2.02761 A19 1.89822 0.00001 0.00007 0.00001 0.00008 1.89830 A20 1.91139 -0.00000 0.00006 0.00001 0.00007 1.91147 A21 1.91049 -0.00000 -0.00005 -0.00002 -0.00006 1.91043 A22 1.90500 -0.00000 -0.00004 -0.00001 -0.00004 1.90495 A23 1.91654 -0.00001 -0.00003 0.00001 -0.00002 1.91652 A24 1.92200 0.00000 -0.00001 -0.00001 -0.00002 1.92197 A25 1.90087 0.00000 -0.00010 0.00000 -0.00009 1.90078 A26 1.88930 0.00000 -0.00003 -0.00000 -0.00003 1.88927 A27 1.92988 0.00000 0.00007 0.00005 0.00011 1.93000 A28 2.02098 -0.00000 0.00003 -0.00000 0.00003 2.02100 A29 1.84385 -0.00000 0.00006 -0.00004 0.00002 1.84387 A30 1.87833 0.00000 -0.00002 -0.00000 -0.00002 1.87831 A31 1.91318 0.00001 -0.00002 0.00004 0.00002 1.91320 A32 1.85618 -0.00000 -0.00018 -0.00002 -0.00020 1.85598 A33 1.91099 -0.00000 0.00013 0.00001 0.00014 1.91113 A34 1.96597 -0.00000 0.00005 0.00001 0.00006 1.96603 A35 1.90579 -0.00000 0.00004 -0.00002 0.00002 1.90581 A36 1.91083 0.00000 -0.00002 -0.00002 -0.00004 1.91078 A37 1.85609 -0.00003 -0.00021 0.00002 -0.00019 1.85590 A38 1.92595 0.00002 0.00015 -0.00002 0.00013 1.92608 A39 1.93551 0.00000 -0.00001 -0.00004 -0.00005 1.93545 A40 1.82238 0.00001 -0.00004 -0.00000 -0.00005 1.82233 A41 1.95829 0.00000 0.00002 0.00004 0.00006 1.95836 A42 1.96000 -0.00000 0.00008 0.00001 0.00009 1.96009 A43 1.98122 0.00000 0.00002 -0.00002 0.00000 1.98122 A44 1.97598 0.00000 0.00004 0.00001 0.00005 1.97603 A45 1.86219 -0.00001 0.00004 -0.00003 0.00001 1.86220 A46 1.79935 -0.00001 -0.00012 0.00001 -0.00010 1.79925 A47 1.93121 0.00001 -0.00001 0.00000 -0.00001 1.93121 A48 1.91449 0.00001 0.00002 0.00002 0.00004 1.91453 A49 2.14430 0.00000 0.00001 0.00001 0.00002 2.14432 A50 2.14606 -0.00001 0.00000 -0.00001 -0.00000 2.14606 A51 1.99268 0.00000 -0.00001 -0.00001 -0.00001 1.99266 A52 2.10198 0.00000 0.00002 0.00001 0.00003 2.10201 A53 2.21614 -0.00001 -0.00000 -0.00002 -0.00002 2.21612 A54 1.96506 0.00000 -0.00002 0.00001 -0.00000 1.96505 A55 2.15552 -0.00001 -0.00001 -0.00001 -0.00002 2.15550 A56 1.99937 -0.00000 -0.00001 -0.00000 -0.00001 1.99936 A57 2.12826 0.00001 0.00002 0.00001 0.00004 2.12830 A58 2.09559 -0.00000 0.00001 -0.00000 0.00001 2.09560 A59 2.06582 0.00000 -0.00001 -0.00000 -0.00001 2.06581 A60 2.12174 0.00000 -0.00000 0.00001 0.00001 2.12174 D1 3.05827 0.00001 0.00012 0.00039 0.00051 3.05878 D2 1.15573 0.00002 0.00017 0.00041 0.00057 1.15630 D3 -1.04477 0.00002 0.00014 0.00040 0.00054 -1.04423 D4 -0.74026 -0.00001 -0.00166 -0.00043 -0.00209 -0.74235 D5 1.08971 -0.00001 -0.00169 -0.00039 -0.00208 1.08763 D6 -2.98482 -0.00001 -0.00168 -0.00038 -0.00206 -2.98688 D7 -2.63196 0.00001 0.00021 0.00025 0.00046 -2.63150 D8 1.83544 0.00001 0.00017 0.00021 0.00038 1.83582 D9 -0.37128 0.00001 0.00020 0.00020 0.00040 -0.37088 D10 2.97867 0.00000 -0.00148 -0.00022 -0.00170 2.97696 D11 0.89818 -0.00000 -0.00151 -0.00023 -0.00174 0.89644 D12 -1.21054 -0.00000 -0.00150 -0.00022 -0.00172 -1.21226 D13 3.04249 0.00001 0.00074 -0.00003 0.00071 3.04320 D14 -1.27419 0.00001 0.00066 -0.00004 0.00062 -1.27357 D15 0.90898 0.00002 0.00086 -0.00007 0.00078 0.90976 D16 1.03807 0.00001 0.00050 0.00014 0.00064 1.03871 D17 -1.00565 0.00002 0.00061 0.00013 0.00073 -1.00492 D18 -3.11331 0.00001 0.00053 0.00012 0.00064 -3.11267 D19 -2.41139 0.00000 -0.00162 0.00002 -0.00160 -2.41299 D20 -0.20048 -0.00000 -0.00166 0.00002 -0.00165 -0.20213 D21 1.85308 0.00000 -0.00167 0.00004 -0.00163 1.85145 D22 2.55834 0.00000 0.00164 0.00001 0.00165 2.55999 D23 0.42837 0.00000 0.00170 -0.00001 0.00169 0.43005 D24 -1.63461 0.00000 0.00176 0.00002 0.00177 -1.63284 D25 1.16838 -0.00000 0.00024 -0.00006 0.00017 1.16855 D26 -0.96483 0.00000 0.00033 -0.00006 0.00027 -0.96455 D27 -3.04140 0.00000 0.00030 -0.00003 0.00027 -3.04113 D28 -1.82913 -0.00000 -0.00013 -0.00003 -0.00016 -1.82929 D29 2.32086 0.00000 -0.00004 -0.00002 -0.00006 2.32079 D30 0.24428 0.00000 -0.00007 0.00001 -0.00006 0.24422 D31 0.11775 -0.00000 0.00008 -0.00005 0.00002 0.11777 D32 -3.04151 -0.00000 0.00010 -0.00007 0.00003 -3.04148 D33 3.11401 -0.00000 0.00045 -0.00009 0.00036 3.11437 D34 -0.04524 -0.00000 0.00047 -0.00011 0.00036 -0.04488 D35 3.04138 0.00000 0.00021 0.00005 0.00026 3.04164 D36 -0.10903 0.00000 0.00024 0.00002 0.00026 -0.10877 D37 0.04731 0.00000 -0.00017 0.00009 -0.00008 0.04723 D38 -3.10310 0.00000 -0.00014 0.00006 -0.00007 -3.10317 D39 -3.13449 0.00000 -0.00075 0.00006 -0.00069 -3.13517 D40 0.02479 0.00000 -0.00077 0.00008 -0.00069 0.02410 D41 -0.00745 -0.00000 0.00001 0.00007 0.00008 -0.00738 D42 -3.13136 -0.00000 -0.00001 0.00008 0.00007 -3.13129 D43 3.13675 0.00000 0.00059 0.00011 0.00070 3.13745 D44 -0.00259 0.00000 0.00066 -0.00002 0.00065 -0.00195 D45 0.00985 0.00000 -0.00017 0.00010 -0.00007 0.00978 D46 -3.12949 0.00000 -0.00010 -0.00002 -0.00012 -3.12962 D47 1.19382 -0.00000 0.00007 -0.00011 -0.00004 1.19378 D48 -3.02645 -0.00000 -0.00013 -0.00011 -0.00024 -3.02669 D49 -0.89960 -0.00000 -0.00010 -0.00013 -0.00024 -0.89983 D50 -3.00488 0.00000 0.00016 -0.00009 0.00007 -3.00481 D51 -0.94197 0.00000 -0.00004 -0.00009 -0.00013 -0.94210 D52 1.18488 0.00000 -0.00001 -0.00011 -0.00013 1.18476 D53 -0.89639 -0.00000 0.00010 -0.00010 -0.00000 -0.89639 D54 1.16652 -0.00000 -0.00010 -0.00010 -0.00020 1.16633 D55 -2.98981 -0.00000 -0.00007 -0.00012 -0.00020 -2.99001 D56 1.92964 0.00002 0.00101 -0.00004 0.00096 1.93061 D57 -0.10741 0.00000 0.00094 -0.00002 0.00092 -0.10649 D58 -2.23453 -0.00000 0.00087 -0.00005 0.00081 -2.23371 D59 -2.21421 0.00002 0.00088 -0.00004 0.00083 -2.21338 D60 2.03192 0.00000 0.00081 -0.00002 0.00079 2.03271 D61 -0.09519 -0.00000 0.00074 -0.00005 0.00068 -0.09451 D62 -0.15666 0.00001 0.00095 -0.00009 0.00086 -0.15580 D63 -2.19371 -0.00000 0.00089 -0.00007 0.00082 -2.19289 D64 1.96236 -0.00001 0.00081 -0.00010 0.00071 1.96307 D65 -2.61370 0.00000 -0.00101 -0.00002 -0.00103 -2.61472 D66 -0.46939 0.00000 -0.00103 -0.00000 -0.00103 -0.47042 D67 1.57647 0.00001 -0.00107 0.00003 -0.00104 1.57543 D68 1.57339 -0.00000 -0.00090 -0.00005 -0.00096 1.57243 D69 -2.56549 -0.00000 -0.00092 -0.00004 -0.00096 -2.56645 D70 -0.51963 0.00000 -0.00096 -0.00001 -0.00097 -0.52060 D71 -0.55061 0.00000 -0.00097 -0.00003 -0.00099 -0.55160 D72 1.59370 -0.00000 -0.00098 -0.00002 -0.00100 1.59270 D73 -2.64363 0.00001 -0.00103 0.00002 -0.00101 -2.64464 D74 0.50165 0.00002 0.00021 0.00000 0.00022 0.50187 D75 -1.64615 0.00002 0.00024 0.00001 0.00025 -1.64590 D76 2.57941 0.00002 0.00030 -0.00001 0.00029 2.57970 D77 2.48970 -0.00001 0.00002 0.00001 0.00003 2.48973 D78 0.34190 -0.00000 0.00005 0.00002 0.00007 0.34197 D79 -1.71573 -0.00001 0.00011 -0.00000 0.00011 -1.71562 D80 -1.66750 0.00000 0.00006 0.00006 0.00013 -1.66737 D81 2.46789 0.00001 0.00009 0.00007 0.00016 2.46805 D82 0.41026 0.00000 0.00015 0.00005 0.00020 0.41047 D83 -3.13906 -0.00000 -0.00018 -0.00015 -0.00033 -3.13939 D84 -0.00645 -0.00000 -0.00012 -0.00011 -0.00023 -0.00668 D85 0.00011 -0.00000 -0.00026 -0.00001 -0.00027 -0.00016 D86 3.13272 -0.00000 -0.00019 0.00002 -0.00017 3.13255 D87 -0.02251 0.00000 0.00006 -0.00002 0.00003 -0.02247 D88 3.12837 -0.00000 -0.00001 -0.00006 -0.00007 3.12829 D89 3.12854 0.00000 0.00002 0.00001 0.00003 3.12857 D90 -0.00377 -0.00000 -0.00005 -0.00003 -0.00008 -0.00385 Item Value Threshold Converged? Maximum Force 0.000033 0.002500 YES RMS Force 0.000009 0.001667 YES Maximum Displacement 0.010648 0.010000 NO RMS Displacement 0.002195 0.006667 YES GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607525 0.000000 3 O 1.607717 2.463552 0.000000 4 O 1.626106 2.497769 2.588040 0.000000 5 O 7.076377 5.527333 7.831363 7.585299 0.000000 6 O 5.702184 4.471723 6.837624 6.305073 2.685295 7 O 4.441720 2.892412 5.049941 4.697295 3.268933 8 O 1.473965 2.661458 2.584404 2.602877 7.649393 9 O 5.979427 4.848117 7.004737 5.492914 4.289912 10 O 9.129501 8.120575 9.571143 8.313788 7.413956 11 N 6.496100 5.076452 7.088189 6.325217 3.529994 12 N 7.364524 6.270477 8.057538 6.668964 5.572421 13 C 2.636478 1.444397 3.847522 3.071606 4.635593 14 C 5.832524 4.280814 6.457350 6.010090 2.380206 15 C 3.919953 2.403708 4.821925 4.450332 3.178942 16 C 6.284166 4.779650 7.170794 6.544942 1.428830 17 C 5.159354 3.793306 6.252977 5.516527 2.446376 18 C 6.453805 5.225820 7.246860 5.983729 4.333640 19 C 8.238389 7.116851 8.711344 7.572486 6.229001 20 C 7.373842 5.974477 7.721932 7.192083 4.353471 21 C 8.183718 6.913419 8.492643 7.774699 5.607569 22 H 2.156418 3.311652 3.120664 0.971678 8.351792 23 H 2.169637 2.509371 0.971829 2.801797 7.591816 24 H 7.597000 6.111804 8.468694 8.113691 0.971126 25 H 5.936138 4.621098 6.896011 6.716230 2.327330 26 H 7.596295 6.652240 8.392679 6.728171 6.270769 27 H 2.825141 2.084390 4.223379 3.429939 4.960445 28 H 2.960291 2.082544 4.224865 2.775387 5.029772 29 H 6.414282 4.823830 6.836374 6.751927 2.308162 30 H 4.075171 2.579459 4.774038 4.954050 3.190952 31 H 7.023585 5.592645 7.998505 7.088506 2.085638 32 H 5.192353 4.021306 6.452169 5.272324 3.317349 33 H 7.578317 6.113065 7.782625 7.604110 4.177750 34 H 8.983552 7.727307 9.146459 8.598844 6.362051 6 7 8 9 10 6 O 0.000000 7 O 3.597195 0.000000 8 O 5.838213 5.456431 0.000000 9 O 4.337262 3.007439 6.835457 0.000000 10 O 8.590483 6.043398 10.368414 4.572548 0.000000 11 N 4.819512 2.343073 7.577122 2.306164 4.059578 12 N 6.390626 4.158873 8.475318 2.286835 2.287006 13 C 3.296965 2.405236 3.294385 3.780446 7.640004 14 C 3.634831 1.414340 6.779853 2.780621 5.519896 15 C 2.474422 1.430492 4.606712 3.445182 7.229733 16 C 2.474677 2.398071 6.949711 2.878435 6.405910 17 C 1.412553 2.382409 5.620874 3.036356 7.241683 18 C 5.026968 2.956740 7.482249 1.221808 3.591778 19 C 7.451438 4.880103 9.459570 3.620564 1.218516 20 C 6.042623 3.299326 8.569173 3.549341 3.576375 21 C 7.216853 4.437903 9.442605 4.070789 2.395307 22 H 6.858114 5.582763 2.622768 6.121756 8.991208 23 H 6.921728 4.649282 3.411196 6.692631 8.886439 24 H 2.521325 4.061776 8.023740 4.681137 8.010515 25 H 0.972703 3.649763 6.104771 4.919439 8.915422 26 H 6.789750 4.834427 8.643492 2.476606 2.482801 27 H 3.034049 3.343893 2.952791 4.410812 8.554087 28 H 3.829930 2.593818 3.738154 3.099719 6.924868 29 H 4.157292 2.071573 7.378669 3.828894 5.926120 30 H 2.567821 2.076357 4.632459 4.496032 8.087899 31 H 3.052791 3.203010 7.677694 2.560153 6.000338 32 H 2.017124 2.893915 5.610419 2.492405 6.995507 33 H 6.144618 3.433889 8.764229 4.384528 4.508780 34 H 8.152839 5.295393 10.289172 5.152334 2.702466 11 12 13 14 15 11 N 0.000000 12 N 2.335230 0.000000 13 C 4.416521 5.566149 0.000000 14 C 1.465164 3.684701 3.587906 0.000000 15 C 3.494994 5.157960 1.512082 2.340389 0.000000 16 C 2.549170 4.377945 3.728620 1.543727 2.423454 17 C 3.514087 5.040797 2.543869 2.444704 1.544739 18 C 1.402260 1.379447 4.392050 2.464905 3.844812 19 C 2.844016 1.414138 6.601207 4.304481 6.081634 20 C 1.382870 2.678476 5.551739 2.467523 4.615482 21 C 2.406762 2.387524 6.524903 3.728432 5.766758 22 H 7.164048 7.353304 3.763880 6.866779 5.221988 23 H 6.547879 7.512371 3.906793 6.023902 4.696052 24 H 4.269670 6.117661 5.094424 3.222725 3.739957 25 H 4.970936 6.802460 3.667427 3.633302 2.614228 26 H 3.242368 1.014311 5.884488 4.483339 5.677100 27 H 5.292774 6.402565 1.095786 4.374746 2.138688 28 H 4.140881 4.850661 1.094331 3.662681 2.146032 29 H 2.052831 4.387506 4.345594 1.096008 2.986433 30 H 4.216105 6.103077 2.143506 2.877571 1.101410 31 H 2.614764 3.981650 4.430204 2.202922 3.319942 32 H 3.698292 4.719240 2.612517 3.004903 2.182350 33 H 2.082142 3.760307 5.821651 2.585702 4.732747 34 H 3.388185 3.377785 7.455404 4.591955 6.667050 16 17 18 19 20 16 C 0.000000 17 C 1.549977 0.000000 18 C 3.062012 3.668549 0.000000 19 C 5.231566 6.103574 2.518669 0.000000 20 C 3.693063 4.796018 2.422699 2.430570 0.000000 21 C 4.862247 5.920021 2.849008 1.455685 1.349250 22 H 7.290967 6.167973 6.711605 8.310250 8.072742 23 H 6.917859 6.185795 6.781174 8.045630 7.049546 24 H 1.943500 2.688361 4.887174 6.859739 5.155935 25 H 2.597752 1.926723 5.429266 7.735353 6.061185 26 H 4.994475 5.473781 2.029375 2.072194 3.692700 27 H 4.170602 2.729569 5.195205 7.523433 6.499022 28 H 3.879832 2.841865 3.802128 5.969910 5.309800 29 H 2.146762 3.207129 3.335628 4.718007 2.472669 30 H 2.923614 2.175791 4.794667 6.912105 5.176699 31 H 1.092930 2.209706 2.792184 4.900715 3.758306 32 H 2.174857 1.090229 3.426107 5.943604 5.069322 33 H 3.853687 5.024168 3.363628 3.433425 1.084619 34 H 5.769460 6.888706 3.930558 2.187405 2.125616 21 22 23 24 25 21 C 0.000000 22 H 8.612687 0.000000 23 H 7.766814 3.511233 0.000000 24 H 6.347365 8.815599 8.309277 0.000000 25 H 7.318737 7.332705 6.944809 2.230036 0.000000 26 H 3.307802 7.306656 7.906959 6.724710 7.314778 27 H 7.496964 3.898652 4.508680 5.238979 3.498526 28 H 6.111476 3.433172 4.200269 5.481768 4.362366 29 H 3.821715 7.649786 6.342811 3.263180 3.902755 30 H 6.416777 5.722863 4.698587 3.752171 2.326721 31 H 4.733329 7.781529 7.737959 2.266031 3.365288 32 H 6.024377 5.822536 6.425955 3.431266 2.811728 33 H 2.131987 8.527494 7.087041 5.049218 5.989580 34 H 1.081597 9.453821 8.358392 7.123995 8.179436 26 27 28 29 30 26 H 0.000000 27 H 6.639673 0.000000 28 H 5.036063 1.795364 0.000000 29 H 5.284042 5.119257 4.581763 0.000000 30 H 6.693781 2.516276 3.049524 3.163478 0.000000 31 H 4.496406 4.827320 4.357819 2.856671 3.956089 32 H 4.961446 2.706770 2.531776 3.950598 3.042253 33 H 4.774042 6.758999 5.772777 2.117358 5.071441 34 H 4.220365 8.453531 7.087108 4.486899 7.227855 31 32 33 34 31 H 0.000000 32 H 2.368926 0.000000 33 H 4.117367 5.504667 0.000000 34 H 5.674954 7.059802 2.489298 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.979970 -1.085040 0.085189 2 8 0 -2.665527 -0.275065 0.532757 3 8 0 -4.356378 -1.798386 1.475947 4 8 0 -3.331628 -2.239031 -0.859363 5 8 0 1.393469 3.469921 0.758691 6 8 0 -0.740194 3.508862 -0.871272 7 8 0 0.114137 0.462852 0.840964 8 8 0 -5.101419 -0.357952 -0.536318 9 8 0 1.623907 -0.028658 -1.713189 10 8 0 4.945619 -2.918779 -0.479648 11 7 0 2.396541 0.099008 0.455942 12 7 0 3.287743 -1.449429 -1.047852 13 6 0 -1.909588 0.453958 -0.458890 14 6 0 1.381393 1.090552 0.820663 15 6 0 -0.877034 1.304973 0.245381 16 6 0 1.292540 2.329418 -0.096074 17 6 0 -0.123928 2.246869 -0.719959 18 6 0 2.374262 -0.436967 -0.839653 19 6 0 4.202555 -2.017976 -0.131522 20 6 0 3.240609 -0.415926 1.422751 21 6 0 4.122507 -1.409867 1.188634 22 1 0 -3.973125 -2.502349 -1.540027 23 1 0 -3.573180 -2.150993 1.930613 24 1 0 1.429230 4.248449 0.179295 25 1 0 -0.768415 3.906838 0.015841 26 1 0 3.290011 -1.841002 -1.983530 27 1 0 -2.583544 1.104085 -1.027982 28 1 0 -1.412260 -0.252732 -1.130316 29 1 0 1.655010 1.438682 1.823246 30 1 0 -1.371916 1.900824 1.028425 31 1 0 2.079749 2.339603 -0.854160 32 1 0 -0.061788 1.807236 -1.715680 33 1 0 3.147073 0.050452 2.397503 34 1 0 4.776940 -1.780869 1.965762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3910118 0.1549799 0.1250123 345 basis functions, 664 primitive gaussians, 345 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.0292568483 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RB+HF-LYP) = -1478.73200782 A.U. after 8 cycles Convg = 0.3437D-08 -V/T = 2.0077 S**2 = 0.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Use GDIIS/GDPIS optimizer. Internal Forces: Max 0.000026035 RMS 0.000004554 Step number 42 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Trust test= 3.38D+00 RLast= 7.84D-03 DXMaxT set to 3.29D-01 Eigenvalues --- 0.00047 0.00150 0.00213 0.00314 0.00335 Eigenvalues --- 0.00381 0.00901 0.01309 0.01463 0.01790 Eigenvalues --- 0.02456 0.02544 0.02626 0.02669 0.02697 Eigenvalues --- 0.03000 0.03130 0.03476 0.03741 0.03993 Eigenvalues --- 0.04278 0.04413 0.05024 0.05331 0.05474 Eigenvalues --- 0.05842 0.06006 0.06057 0.06262 0.06688 Eigenvalues --- 0.07388 0.07842 0.08894 0.11543 0.11817 Eigenvalues --- 0.13796 0.14085 0.14189 0.14450 0.15364 Eigenvalues --- 0.15579 0.15896 0.15950 0.16026 0.16436 Eigenvalues --- 0.16893 0.17494 0.18595 0.19537 0.20075 Eigenvalues --- 0.20904 0.21507 0.21768 0.22058 0.22252 Eigenvalues --- 0.22581 0.23186 0.24592 0.24883 0.25307 Eigenvalues --- 0.26040 0.27847 0.28535 0.31149 0.33707 Eigenvalues --- 0.33961 0.34001 0.34239 0.34301 0.35142 Eigenvalues --- 0.37089 0.37535 0.38667 0.41210 0.42044 Eigenvalues --- 0.44755 0.45301 0.47411 0.48422 0.48952 Eigenvalues --- 0.51079 0.51623 0.52163 0.52636 0.55515 Eigenvalues --- 0.59469 0.60766 0.61017 0.63046 0.74644 Eigenvalues --- 0.77142 0.77709 0.93592 0.95832 0.97760 Eigenvalues --- 1.014051000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Cut down GDIIS permanently because of the ratio check. E10 DIIS coeff's: 1.91221 -0.71034 -0.95130 1.18346 -0.33229 DIIS coeff's: -0.31909 0.25332 -0.28428 0.33662 -0.08582 DIIS coeff's: 0.03614 -0.02152 -0.03180 0.01939 -0.00126 DIIS coeff's: -0.00871 0.00527 Cosine: 0.708 > 0.500 Length: 2.236 GDIIS step was calculated using 17 of the last 22 vectors. Iteration 1 RMS(Cart)= 0.00096680 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.03778 0.00002 -0.00001 0.00001 0.00000 3.03779 R2 3.03814 0.00000 -0.00001 -0.00000 -0.00002 3.03813 R3 3.07289 0.00001 0.00006 -0.00001 0.00005 3.07295 R4 2.78539 -0.00001 -0.00002 0.00001 -0.00001 2.78538 R5 2.72951 -0.00001 -0.00007 0.00000 -0.00006 2.72945 R6 1.83649 -0.00000 -0.00000 0.00000 0.00000 1.83650 R7 1.83621 -0.00000 0.00000 0.00000 0.00000 1.83621 R8 2.70010 0.00001 0.00018 -0.00001 0.00017 2.70027 R9 1.83516 0.00000 -0.00002 -0.00000 -0.00002 1.83514 R10 2.66934 -0.00000 -0.00007 -0.00001 -0.00008 2.66926 R11 1.83814 0.00000 0.00002 0.00001 0.00002 1.83817 R12 2.67272 -0.00000 -0.00001 -0.00001 -0.00001 2.67270 R13 2.70324 0.00000 0.00002 0.00001 0.00003 2.70327 R14 2.30888 0.00000 0.00000 -0.00001 -0.00000 2.30888 R15 2.30266 0.00001 0.00001 0.00000 0.00001 2.30267 R16 2.76876 0.00000 0.00002 -0.00002 0.00000 2.76876 R17 2.64989 -0.00001 -0.00007 -0.00000 -0.00007 2.64982 R18 2.61324 0.00001 0.00005 0.00000 0.00005 2.61329 R19 2.60678 0.00001 0.00004 0.00001 0.00006 2.60683 R20 2.67233 -0.00003 -0.00006 -0.00002 -0.00008 2.67226 R21 1.91677 -0.00000 -0.00000 0.00000 -0.00000 1.91677 R22 2.85742 -0.00000 -0.00002 -0.00000 -0.00003 2.85739 R23 2.07074 0.00000 -0.00000 -0.00000 -0.00001 2.07073 R24 2.06799 0.00000 0.00002 0.00000 0.00002 2.06801 R25 2.91722 -0.00001 0.00001 0.00001 0.00002 2.91724 R26 2.07115 0.00000 -0.00000 0.00001 0.00001 2.07116 R27 2.91913 0.00000 0.00004 -0.00002 0.00003 2.91916 R28 2.08136 -0.00000 -0.00002 0.00000 -0.00001 2.08135 R29 2.92903 0.00000 -0.00003 0.00001 -0.00001 2.92902 R30 2.06534 -0.00000 -0.00003 -0.00001 -0.00004 2.06529 R31 2.06023 0.00000 0.00001 -0.00000 0.00001 2.06024 R32 2.75085 -0.00000 0.00002 0.00001 0.00003 2.75088 R33 2.54971 -0.00000 -0.00002 0.00000 -0.00001 2.54970 R34 2.04963 -0.00000 -0.00001 0.00000 -0.00001 2.04963 R35 2.04392 -0.00000 0.00000 -0.00000 0.00000 2.04392 A1 1.74585 0.00000 0.00004 0.00001 0.00005 1.74590 A2 1.76531 0.00000 0.00002 0.00000 0.00003 1.76533 A3 2.08400 -0.00000 -0.00006 -0.00002 -0.00008 2.08392 A4 1.85558 -0.00000 -0.00007 -0.00002 -0.00009 1.85549 A5 1.98832 0.00001 0.00005 0.00001 0.00006 1.98837 A6 1.99160 -0.00000 0.00002 0.00001 0.00003 1.99163 A7 2.08415 -0.00001 -0.00005 -0.00003 -0.00008 2.08407 A8 1.95737 -0.00000 0.00002 0.00002 0.00004 1.95741 A9 1.91345 -0.00000 -0.00001 -0.00003 -0.00003 1.91342 A10 1.86042 -0.00001 0.00009 0.00000 0.00009 1.86051 A11 1.85511 0.00000 -0.00018 0.00001 -0.00016 1.85495 A12 1.93220 -0.00000 -0.00015 0.00001 -0.00013 1.93207 A13 2.06878 0.00000 0.00003 -0.00002 0.00001 2.06879 A14 2.09539 -0.00000 -0.00004 0.00001 -0.00003 2.09537 A15 2.10985 -0.00000 0.00002 -0.00001 0.00001 2.10986 A16 2.24679 -0.00000 -0.00001 0.00000 -0.00001 2.24678 A17 2.00871 -0.00000 -0.00002 -0.00000 -0.00002 2.00869 A18 2.02761 0.00000 0.00003 -0.00000 0.00003 2.02764 A19 1.89830 0.00000 0.00003 0.00002 0.00005 1.89835 A20 1.91147 0.00000 0.00002 -0.00001 0.00001 1.91148 A21 1.91043 0.00000 0.00002 -0.00001 0.00000 1.91043 A22 1.90495 -0.00000 0.00002 -0.00003 -0.00001 1.90495 A23 1.91652 -0.00000 -0.00006 0.00003 -0.00003 1.91649 A24 1.92197 -0.00000 -0.00002 -0.00000 -0.00003 1.92195 A25 1.90078 -0.00000 -0.00003 -0.00000 -0.00003 1.90075 A26 1.88927 0.00000 -0.00001 -0.00000 -0.00001 1.88926 A27 1.93000 -0.00000 0.00003 0.00003 0.00005 1.93005 A28 2.02100 -0.00000 0.00002 -0.00001 0.00001 2.02101 A29 1.84387 0.00000 0.00001 -0.00000 0.00001 1.84388 A30 1.87831 -0.00000 -0.00002 -0.00001 -0.00003 1.87828 A31 1.91320 0.00000 -0.00001 0.00001 -0.00001 1.91319 A32 1.85598 -0.00000 -0.00011 0.00001 -0.00010 1.85588 A33 1.91113 -0.00000 0.00004 0.00004 0.00007 1.91120 A34 1.96603 -0.00000 0.00002 0.00000 0.00002 1.96605 A35 1.90581 -0.00000 0.00009 -0.00004 0.00004 1.90585 A36 1.91078 0.00000 -0.00001 -0.00001 -0.00003 1.91076 A37 1.85590 -0.00001 -0.00002 0.00002 -0.00001 1.85589 A38 1.92608 0.00000 -0.00005 0.00003 -0.00002 1.92606 A39 1.93545 -0.00000 -0.00004 -0.00002 -0.00006 1.93539 A40 1.82233 0.00000 -0.00002 0.00000 -0.00002 1.82231 A41 1.95836 0.00000 0.00008 -0.00004 0.00004 1.95839 A42 1.96009 -0.00000 0.00005 0.00001 0.00006 1.96015 A43 1.98122 -0.00000 0.00001 -0.00000 0.00000 1.98122 A44 1.97603 0.00000 0.00002 0.00001 0.00002 1.97605 A45 1.86220 -0.00000 0.00007 0.00000 0.00008 1.86228 A46 1.79925 -0.00000 -0.00008 0.00001 -0.00006 1.79919 A47 1.93121 0.00000 -0.00004 -0.00001 -0.00005 1.93116 A48 1.91453 0.00000 0.00001 -0.00001 0.00001 1.91454 A49 2.14432 0.00000 0.00003 -0.00000 0.00003 2.14435 A50 2.14606 -0.00000 -0.00004 0.00000 -0.00004 2.14602 A51 1.99266 0.00000 0.00001 -0.00000 0.00001 1.99267 A52 2.10201 0.00000 0.00003 0.00000 0.00003 2.10204 A53 2.21612 -0.00000 -0.00004 -0.00000 -0.00005 2.21607 A54 1.96505 0.00000 0.00001 0.00000 0.00001 1.96507 A55 2.15550 -0.00000 -0.00003 0.00000 -0.00003 2.15547 A56 1.99936 0.00000 -0.00001 -0.00000 -0.00001 1.99934 A57 2.12830 0.00000 0.00004 -0.00000 0.00004 2.12834 A58 2.09560 -0.00000 0.00001 -0.00000 0.00000 2.09560 A59 2.06581 0.00000 -0.00000 -0.00001 -0.00001 2.06579 A60 2.12174 0.00000 -0.00000 0.00002 0.00001 2.12176 D1 3.05878 0.00001 0.00095 0.00034 0.00129 3.06007 D2 1.15630 0.00002 0.00101 0.00035 0.00136 1.15767 D3 -1.04423 0.00002 0.00100 0.00035 0.00135 -1.04288 D4 -0.74235 -0.00001 -0.00092 -0.00034 -0.00126 -0.74362 D5 1.08763 -0.00000 -0.00091 -0.00033 -0.00124 1.08639 D6 -2.98688 -0.00001 -0.00090 -0.00033 -0.00123 -2.98811 D7 -2.63150 0.00001 0.00027 0.00021 0.00048 -2.63102 D8 1.83582 0.00001 0.00024 0.00020 0.00044 1.83626 D9 -0.37088 0.00001 0.00022 0.00020 0.00041 -0.37047 D10 2.97696 0.00000 0.00016 -0.00012 0.00004 2.97700 D11 0.89644 0.00000 0.00011 -0.00010 0.00001 0.89645 D12 -1.21226 0.00000 0.00012 -0.00009 0.00003 -1.21223 D13 3.04320 0.00000 -0.00186 -0.00006 -0.00192 3.04128 D14 -1.27357 0.00000 -0.00192 -0.00004 -0.00195 -1.27552 D15 0.90976 0.00000 -0.00191 -0.00002 -0.00193 0.90783 D16 1.03871 0.00000 0.00175 0.00015 0.00190 1.04061 D17 -1.00492 0.00001 0.00183 0.00013 0.00196 -1.00296 D18 -3.11267 0.00000 0.00176 0.00013 0.00189 -3.11078 D19 -2.41299 0.00000 -0.00080 0.00002 -0.00079 -2.41378 D20 -0.20213 -0.00000 -0.00080 -0.00000 -0.00080 -0.20293 D21 1.85145 0.00000 -0.00081 0.00000 -0.00081 1.85064 D22 2.55999 -0.00000 0.00080 -0.00002 0.00078 2.56077 D23 0.43005 -0.00000 0.00086 -0.00003 0.00083 0.43088 D24 -1.63284 -0.00000 0.00092 -0.00004 0.00088 -1.63196 D25 1.16855 -0.00000 0.00037 -0.00005 0.00032 1.16888 D26 -0.96455 -0.00000 0.00039 -0.00004 0.00035 -0.96420 D27 -3.04113 0.00000 0.00040 -0.00002 0.00038 -3.04075 D28 -1.82929 0.00000 0.00034 0.00003 0.00037 -1.82891 D29 2.32079 0.00000 0.00035 0.00005 0.00040 2.32119 D30 0.24422 0.00000 0.00036 0.00006 0.00042 0.24464 D31 0.11777 -0.00000 0.00004 -0.00008 -0.00004 0.11773 D32 -3.04148 -0.00000 -0.00000 -0.00003 -0.00003 -3.04151 D33 3.11437 -0.00001 0.00007 -0.00016 -0.00009 3.11428 D34 -0.04488 -0.00000 0.00003 -0.00011 -0.00008 -0.04496 D35 3.04164 -0.00000 0.00010 -0.00005 0.00005 3.04169 D36 -0.10877 -0.00000 0.00011 -0.00001 0.00010 -0.10867 D37 0.04723 0.00000 0.00006 0.00004 0.00010 0.04734 D38 -3.10317 0.00000 0.00007 0.00008 0.00015 -3.10303 D39 -3.13517 0.00001 -0.00031 0.00014 -0.00017 -3.13534 D40 0.02410 0.00000 -0.00027 0.00009 -0.00018 0.02392 D41 -0.00738 0.00000 -0.00004 0.00005 0.00001 -0.00736 D42 -3.13129 -0.00000 0.00000 -0.00000 -0.00000 -3.13129 D43 3.13745 -0.00000 0.00044 -0.00019 0.00025 3.13770 D44 -0.00195 -0.00000 0.00037 0.00000 0.00037 -0.00157 D45 0.00978 0.00000 0.00016 -0.00009 0.00007 0.00985 D46 -3.12962 0.00000 0.00010 0.00010 0.00019 -3.12943 D47 1.19378 0.00000 -0.00000 0.00018 0.00018 1.19395 D48 -3.02669 0.00000 -0.00014 0.00020 0.00005 -3.02663 D49 -0.89983 0.00000 -0.00009 0.00015 0.00006 -0.89977 D50 -3.00481 0.00000 0.00005 0.00017 0.00021 -3.00460 D51 -0.94210 0.00000 -0.00010 0.00019 0.00009 -0.94200 D52 1.18476 0.00000 -0.00004 0.00014 0.00010 1.18486 D53 -0.89639 -0.00000 -0.00001 0.00017 0.00016 -0.89624 D54 1.16633 -0.00000 -0.00015 0.00018 0.00004 1.16636 D55 -2.99001 0.00000 -0.00010 0.00014 0.00004 -2.98996 D56 1.93061 0.00000 0.00032 0.00008 0.00041 1.93101 D57 -0.10649 -0.00000 0.00040 0.00004 0.00044 -0.10605 D58 -2.23371 -0.00000 0.00030 0.00005 0.00035 -2.23336 D59 -2.21338 0.00000 0.00030 0.00007 0.00037 -2.21301 D60 2.03271 -0.00000 0.00037 0.00003 0.00040 2.03311 D61 -0.09451 -0.00000 0.00027 0.00004 0.00031 -0.09420 D62 -0.15580 0.00000 0.00031 0.00006 0.00036 -0.15543 D63 -2.19289 -0.00000 0.00038 0.00001 0.00039 -2.19250 D64 1.96307 -0.00000 0.00029 0.00002 0.00031 1.96338 D65 -2.61472 0.00000 -0.00054 0.00004 -0.00050 -2.61522 D66 -0.47042 0.00000 -0.00057 0.00006 -0.00051 -0.47093 D67 1.57543 0.00000 -0.00061 0.00005 -0.00056 1.57487 D68 1.57243 0.00000 -0.00046 0.00002 -0.00044 1.57200 D69 -2.56645 0.00000 -0.00049 0.00004 -0.00045 -2.56690 D70 -0.52060 0.00000 -0.00053 0.00003 -0.00050 -0.52110 D71 -0.55160 0.00000 -0.00057 0.00009 -0.00048 -0.55209 D72 1.59270 -0.00000 -0.00060 0.00010 -0.00050 1.59221 D73 -2.64464 0.00000 -0.00064 0.00010 -0.00055 -2.64518 D74 0.50187 0.00000 0.00013 -0.00009 0.00004 0.50191 D75 -1.64590 0.00000 0.00016 -0.00009 0.00007 -1.64583 D76 2.57970 0.00000 0.00024 -0.00008 0.00016 2.57986 D77 2.48973 -0.00000 0.00007 -0.00005 0.00002 2.48975 D78 0.34197 -0.00000 0.00010 -0.00006 0.00005 0.34202 D79 -1.71562 -0.00000 0.00018 -0.00004 0.00014 -1.71548 D80 -1.66737 -0.00000 0.00018 -0.00009 0.00009 -1.66728 D81 2.46805 0.00000 0.00021 -0.00010 0.00012 2.46817 D82 0.41047 0.00000 0.00029 -0.00008 0.00021 0.41067 D83 -3.13939 0.00000 -0.00031 0.00013 -0.00019 -3.13958 D84 -0.00668 0.00000 -0.00019 0.00010 -0.00009 -0.00677 D85 -0.00016 -0.00000 -0.00024 -0.00008 -0.00032 -0.00048 D86 3.13255 -0.00000 -0.00012 -0.00010 -0.00022 3.13233 D87 -0.02247 0.00000 0.00006 0.00006 0.00012 -0.02236 D88 3.12829 0.00000 -0.00007 0.00009 0.00002 3.12831 D89 3.12857 0.00000 0.00005 0.00002 0.00007 3.12864 D90 -0.00385 0.00000 -0.00008 0.00005 -0.00003 -0.00388 Item Value Threshold Converged? Maximum Force 0.000026 0.002500 YES RMS Force 0.000005 0.001667 YES Maximum Displacement 0.004043 0.010000 YES RMS Displacement 0.000967 0.006667 YES Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6077 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6261 -DE/DX = 0.0 ! ! R4 R(1,8) 1.474 -DE/DX = 0.0 ! ! R5 R(2,13) 1.4444 -DE/DX = 0.0 ! ! R6 R(3,23) 0.9718 -DE/DX = 0.0 ! ! R7 R(4,22) 0.9717 -DE/DX = 0.0 ! ! R8 R(5,16) 1.4288 -DE/DX = 0.0 ! ! R9 R(5,24) 0.9711 -DE/DX = 0.0 ! ! R10 R(6,17) 1.4126 -DE/DX = 0.0 ! ! R11 R(6,25) 0.9727 -DE/DX = 0.0 ! ! R12 R(7,14) 1.4143 -DE/DX = 0.0 ! ! R13 R(7,15) 1.4305 -DE/DX = 0.0 ! ! R14 R(9,18) 1.2218 -DE/DX = 0.0 ! ! R15 R(10,19) 1.2185 -DE/DX = 0.0 ! ! R16 R(11,14) 1.4652 -DE/DX = 0.0 ! ! R17 R(11,18) 1.4023 -DE/DX = 0.0 ! ! R18 R(11,20) 1.3829 -DE/DX = 0.0 ! ! R19 R(12,18) 1.3794 -DE/DX = 0.0 ! ! R20 R(12,19) 1.4141 -DE/DX = 0.0 ! ! R21 R(12,26) 1.0143 -DE/DX = 0.0 ! ! R22 R(13,15) 1.5121 -DE/DX = 0.0 ! ! R23 R(13,27) 1.0958 -DE/DX = 0.0 ! ! R24 R(13,28) 1.0943 -DE/DX = 0.0 ! ! R25 R(14,16) 1.5437 -DE/DX = 0.0 ! ! R26 R(14,29) 1.096 -DE/DX = 0.0 ! ! R27 R(15,17) 1.5447 -DE/DX = 0.0 ! ! R28 R(15,30) 1.1014 -DE/DX = 0.0 ! ! R29 R(16,17) 1.55 -DE/DX = 0.0 ! ! R30 R(16,31) 1.0929 -DE/DX = 0.0 ! ! R31 R(17,32) 1.0902 -DE/DX = 0.0 ! ! R32 R(19,21) 1.4557 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3492 -DE/DX = 0.0 ! ! R34 R(20,33) 1.0846 -DE/DX = 0.0 ! ! R35 R(21,34) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 100.0296 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.1445 -DE/DX = 0.0 ! ! A3 A(2,1,8) 119.4044 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.3168 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.9221 -DE/DX = 0.0 ! ! A6 A(4,1,8) 114.1103 -DE/DX = 0.0 ! ! A7 A(1,2,13) 119.4133 -DE/DX = 0.0 ! ! A8 A(1,3,23) 112.149 -DE/DX = 0.0 ! ! A9 A(1,4,22) 109.6327 -DE/DX = 0.0 ! ! A10 A(16,5,24) 106.5941 -DE/DX = 0.0 ! ! A11 A(17,6,25) 106.29 -DE/DX = 0.0 ! ! A12 A(14,7,15) 110.7068 -DE/DX = 0.0 ! ! A13 A(14,11,18) 118.5323 -DE/DX = 0.0 ! ! A14 A(14,11,20) 120.0572 -DE/DX = 0.0 ! ! A15 A(18,11,20) 120.8854 -DE/DX = 0.0 ! ! A16 A(18,12,19) 128.7315 -DE/DX = 0.0 ! ! A17 A(18,12,26) 115.0908 -DE/DX = 0.0 ! ! A18 A(19,12,26) 116.1734 -DE/DX = 0.0 ! ! A19 A(2,13,15) 108.7647 -DE/DX = 0.0 ! ! A20 A(2,13,27) 109.5189 -DE/DX = 0.0 ! ! A21 A(2,13,28) 109.4594 -DE/DX = 0.0 ! ! A22 A(15,13,27) 109.1457 -DE/DX = 0.0 ! ! A23 A(15,13,28) 109.8087 -DE/DX = 0.0 ! ! A24 A(27,13,28) 110.121 -DE/DX = 0.0 ! ! A25 A(7,14,11) 108.9067 -DE/DX = 0.0 ! ! A26 A(7,14,16) 108.2472 -DE/DX = 0.0 ! ! A27 A(7,14,29) 110.5807 -DE/DX = 0.0 ! ! A28 A(11,14,16) 115.7951 -DE/DX = 0.0 ! ! A29 A(11,14,29) 105.6462 -DE/DX = 0.0 ! ! A30 A(16,14,29) 107.6192 -DE/DX = 0.0 ! ! A31 A(7,15,13) 109.6181 -DE/DX = 0.0 ! ! A32 A(7,15,17) 106.3398 -DE/DX = 0.0 ! ! A33 A(7,15,30) 109.4997 -DE/DX = 0.0 ! ! A34 A(13,15,17) 112.6453 -DE/DX = 0.0 ! ! A35 A(13,15,30) 109.1949 -DE/DX = 0.0 ! ! A36 A(17,15,30) 109.4799 -DE/DX = 0.0 ! ! A37 A(5,16,14) 106.335 -DE/DX = 0.0 ! ! A38 A(5,16,17) 110.3564 -DE/DX = 0.0 ! ! A39 A(5,16,31) 110.8934 -DE/DX = 0.0 ! ! A40 A(14,16,17) 104.4118 -DE/DX = 0.0 ! ! A41 A(14,16,31) 112.2055 -DE/DX = 0.0 ! ! A42 A(17,16,31) 112.3049 -DE/DX = 0.0 ! ! A43 A(6,17,15) 113.5155 -DE/DX = 0.0 ! ! A44 A(6,17,16) 113.2182 -DE/DX = 0.0 ! ! A45 A(6,17,32) 106.6963 -DE/DX = 0.0 ! ! A46 A(15,17,16) 103.0894 -DE/DX = 0.0 ! ! A47 A(15,17,32) 110.65 -DE/DX = 0.0 ! ! A48 A(16,17,32) 109.6948 -DE/DX = 0.0 ! ! A49 A(9,18,11) 122.8604 -DE/DX = 0.0 ! ! A50 A(9,18,12) 122.9602 -DE/DX = 0.0 ! ! A51 A(11,18,12) 114.1712 -DE/DX = 0.0 ! ! A52 A(10,19,12) 120.4363 -DE/DX = 0.0 ! ! A53 A(10,19,21) 126.9742 -DE/DX = 0.0 ! ! A54 A(12,19,21) 112.5893 -DE/DX = 0.0 ! ! A55 A(11,20,21) 123.501 -DE/DX = 0.0 ! ! A56 A(11,20,33) 114.5546 -DE/DX = 0.0 ! ! A57 A(21,20,33) 121.9424 -DE/DX = 0.0 ! ! A58 A(19,21,20) 120.069 -DE/DX = 0.0 ! ! A59 A(19,21,34) 118.362 -DE/DX = 0.0 ! ! A60 A(20,21,34) 121.5669 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 175.2553 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) 66.2514 -DE/DX = 0.0 ! ! D3 D(8,1,2,13) -59.8301 -DE/DX = 0.0 ! ! D4 D(2,1,3,23) -42.5338 -DE/DX = 0.0 ! ! D5 D(4,1,3,23) 62.3166 -DE/DX = 0.0 ! ! D6 D(8,1,3,23) -171.1354 -DE/DX = 0.0 ! ! D7 D(2,1,4,22) -150.7739 -DE/DX = 0.0 ! ! D8 D(3,1,4,22) 105.1847 -DE/DX = 0.0 ! ! D9 D(8,1,4,22) -21.25 -DE/DX = 0.0 ! ! D10 D(1,2,13,15) 170.5674 -DE/DX = 0.0 ! ! D11 D(1,2,13,27) 51.3623 -DE/DX = 0.0 ! ! D12 D(1,2,13,28) -69.4575 -DE/DX = 0.0 ! ! D13 D(24,5,16,14) 174.3626 -DE/DX = 0.0 ! ! D14 D(24,5,16,17) -72.9702 -DE/DX = 0.0 ! ! D15 D(24,5,16,31) 52.1254 -DE/DX = 0.0 ! ! D16 D(25,6,17,15) 59.5138 -DE/DX = 0.0 ! ! D17 D(25,6,17,16) -57.5776 -DE/DX = 0.0 ! ! D18 D(25,6,17,32) -178.3427 -DE/DX = 0.0 ! ! D19 D(15,7,14,11) -138.2542 -DE/DX = 0.0 ! ! D20 D(15,7,14,16) -11.5811 -DE/DX = 0.0 ! ! D21 D(15,7,14,29) 106.0801 -DE/DX = 0.0 ! ! D22 D(14,7,15,13) 146.6765 -DE/DX = 0.0 ! ! D23 D(14,7,15,17) 24.6403 -DE/DX = 0.0 ! ! D24 D(14,7,15,30) -93.5547 -DE/DX = 0.0 ! ! D25 D(18,11,14,7) 66.9531 -DE/DX = 0.0 ! ! D26 D(18,11,14,16) -55.2649 -DE/DX = 0.0 ! ! D27 D(18,11,14,29) -174.2439 -DE/DX = 0.0 ! ! D28 D(20,11,14,7) -104.8103 -DE/DX = 0.0 ! ! D29 D(20,11,14,16) 132.9717 -DE/DX = 0.0 ! ! D30 D(20,11,14,29) 13.9927 -DE/DX = 0.0 ! ! D31 D(14,11,18,9) 6.7476 -DE/DX = 0.0 ! ! D32 D(14,11,18,12) -174.2641 -DE/DX = 0.0 ! ! D33 D(20,11,18,9) 178.4402 -DE/DX = 0.0 ! ! D34 D(20,11,18,12) -2.5715 -DE/DX = 0.0 ! ! D35 D(14,11,20,21) 174.273 -DE/DX = 0.0 ! ! D36 D(14,11,20,33) -6.2321 -DE/DX = 0.0 ! ! D37 D(18,11,20,21) 2.7064 -DE/DX = 0.0 ! ! D38 D(18,11,20,33) -177.7988 -DE/DX = 0.0 ! ! D39 D(19,12,18,9) -179.6322 -DE/DX = 0.0 ! ! D40 D(19,12,18,11) 1.3806 -DE/DX = 0.0 ! ! D41 D(26,12,18,9) -0.4227 -DE/DX = 0.0 ! ! D42 D(26,12,18,11) -179.4099 -DE/DX = 0.0 ! ! D43 D(18,12,19,10) 179.7629 -DE/DX = 0.0 ! ! D44 D(18,12,19,21) -0.1117 -DE/DX = 0.0 ! ! D45 D(26,12,19,10) 0.5606 -DE/DX = 0.0 ! ! D46 D(26,12,19,21) -179.3139 -DE/DX = 0.0 ! ! D47 D(2,13,15,7) 68.3985 -DE/DX = 0.0 ! ! D48 D(2,13,15,17) -173.4163 -DE/DX = 0.0 ! ! D49 D(2,13,15,30) -51.5566 -DE/DX = 0.0 ! ! D50 D(27,13,15,7) -172.1632 -DE/DX = 0.0 ! ! D51 D(27,13,15,17) -53.9781 -DE/DX = 0.0 ! ! D52 D(27,13,15,30) 67.8816 -DE/DX = 0.0 ! ! D53 D(28,13,15,7) -51.3596 -DE/DX = 0.0 ! ! D54 D(28,13,15,17) 66.8256 -DE/DX = 0.0 ! ! D55 D(28,13,15,30) -171.3148 -DE/DX = 0.0 ! ! D56 D(7,14,16,5) 110.6156 -DE/DX = 0.0 ! ! D57 D(7,14,16,17) -6.1014 -DE/DX = 0.0 ! ! D58 D(7,14,16,31) -127.9824 -DE/DX = 0.0 ! ! D59 D(11,14,16,5) -126.8171 -DE/DX = 0.0 ! ! D60 D(11,14,16,17) 116.466 -DE/DX = 0.0 ! ! D61 D(11,14,16,31) -5.415 -DE/DX = 0.0 ! ! D62 D(29,14,16,5) -8.9266 -DE/DX = 0.0 ! ! D63 D(29,14,16,17) -125.6436 -DE/DX = 0.0 ! ! D64 D(29,14,16,31) 112.4754 -DE/DX = 0.0 ! ! D65 D(7,15,17,6) -149.8125 -DE/DX = 0.0 ! ! D66 D(7,15,17,16) -26.9529 -DE/DX = 0.0 ! ! D67 D(7,15,17,32) 90.2654 -DE/DX = 0.0 ! ! D68 D(13,15,17,6) 90.0938 -DE/DX = 0.0 ! ! D69 D(13,15,17,16) -147.0466 -DE/DX = 0.0 ! ! D70 D(13,15,17,32) -29.8283 -DE/DX = 0.0 ! ! D71 D(30,15,17,6) -31.6045 -DE/DX = 0.0 ! ! D72 D(30,15,17,16) 91.2551 -DE/DX = 0.0 ! ! D73 D(30,15,17,32) -151.5265 -DE/DX = 0.0 ! ! D74 D(5,16,17,6) 28.7548 -DE/DX = 0.0 ! ! D75 D(5,16,17,15) -94.3029 -DE/DX = 0.0 ! ! D76 D(5,16,17,32) 147.8062 -DE/DX = 0.0 ! ! D77 D(14,16,17,6) 142.651 -DE/DX = 0.0 ! ! D78 D(14,16,17,15) 19.5933 -DE/DX = 0.0 ! ! D79 D(14,16,17,32) -98.2976 -DE/DX = 0.0 ! ! D80 D(31,16,17,6) -95.5334 -DE/DX = 0.0 ! ! D81 D(31,16,17,15) 141.4089 -DE/DX = 0.0 ! ! D82 D(31,16,17,32) 23.518 -DE/DX = 0.0 ! ! D83 D(10,19,21,20) -179.8737 -DE/DX = 0.0 ! ! D84 D(10,19,21,34) -0.3827 -DE/DX = 0.0 ! ! D85 D(12,19,21,20) -0.0091 -DE/DX = 0.0 ! ! D86 D(12,19,21,34) 179.4819 -DE/DX = 0.0 ! ! D87 D(11,20,21,19) -1.2876 -DE/DX = 0.0 ! ! D88 D(11,20,21,34) 179.2381 -DE/DX = 0.0 ! ! D89 D(33,20,21,19) 179.2538 -DE/DX = 0.0 ! ! D90 D(33,20,21,34) -0.2205 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607525 0.000000 3 O 1.607717 2.463552 0.000000 4 O 1.626106 2.497769 2.588040 0.000000 5 O 7.076377 5.527333 7.831363 7.585299 0.000000 6 O 5.702184 4.471723 6.837624 6.305073 2.685295 7 O 4.441720 2.892412 5.049941 4.697295 3.268933 8 O 1.473965 2.661458 2.584404 2.602877 7.649393 9 O 5.979427 4.848117 7.004737 5.492914 4.289912 10 O 9.129501 8.120575 9.571143 8.313788 7.413956 11 N 6.496100 5.076452 7.088189 6.325217 3.529994 12 N 7.364524 6.270477 8.057538 6.668964 5.572421 13 C 2.636478 1.444397 3.847522 3.071606 4.635593 14 C 5.832524 4.280814 6.457350 6.010090 2.380206 15 C 3.919953 2.403708 4.821925 4.450332 3.178942 16 C 6.284166 4.779650 7.170794 6.544942 1.428830 17 C 5.159354 3.793306 6.252977 5.516527 2.446376 18 C 6.453805 5.225820 7.246860 5.983729 4.333640 19 C 8.238389 7.116851 8.711344 7.572486 6.229001 20 C 7.373842 5.974477 7.721932 7.192083 4.353471 21 C 8.183718 6.913419 8.492643 7.774699 5.607569 22 H 2.156418 3.311652 3.120664 0.971678 8.351792 23 H 2.169637 2.509371 0.971829 2.801797 7.591816 24 H 7.597000 6.111804 8.468694 8.113691 0.971126 25 H 5.936138 4.621098 6.896011 6.716230 2.327330 26 H 7.596295 6.652240 8.392679 6.728171 6.270769 27 H 2.825141 2.084390 4.223379 3.429939 4.960445 28 H 2.960291 2.082544 4.224865 2.775387 5.029772 29 H 6.414282 4.823830 6.836374 6.751927 2.308162 30 H 4.075171 2.579459 4.774038 4.954050 3.190952 31 H 7.023585 5.592645 7.998505 7.088506 2.085638 32 H 5.192353 4.021306 6.452169 5.272324 3.317349 33 H 7.578317 6.113065 7.782625 7.604110 4.177750 34 H 8.983552 7.727307 9.146459 8.598844 6.362051 6 7 8 9 10 6 O 0.000000 7 O 3.597195 0.000000 8 O 5.838213 5.456431 0.000000 9 O 4.337262 3.007439 6.835457 0.000000 10 O 8.590483 6.043398 10.368414 4.572548 0.000000 11 N 4.819512 2.343073 7.577122 2.306164 4.059578 12 N 6.390626 4.158873 8.475318 2.286835 2.287006 13 C 3.296965 2.405236 3.294385 3.780446 7.640004 14 C 3.634831 1.414340 6.779853 2.780621 5.519896 15 C 2.474422 1.430492 4.606712 3.445182 7.229733 16 C 2.474677 2.398071 6.949711 2.878435 6.405910 17 C 1.412553 2.382409 5.620874 3.036356 7.241683 18 C 5.026968 2.956740 7.482249 1.221808 3.591778 19 C 7.451438 4.880103 9.459570 3.620564 1.218516 20 C 6.042623 3.299326 8.569173 3.549341 3.576375 21 C 7.216853 4.437903 9.442605 4.070789 2.395307 22 H 6.858114 5.582763 2.622768 6.121756 8.991208 23 H 6.921728 4.649282 3.411196 6.692631 8.886439 24 H 2.521325 4.061776 8.023740 4.681137 8.010515 25 H 0.972703 3.649763 6.104771 4.919439 8.915422 26 H 6.789750 4.834427 8.643492 2.476606 2.482801 27 H 3.034049 3.343893 2.952791 4.410812 8.554087 28 H 3.829930 2.593818 3.738154 3.099719 6.924868 29 H 4.157292 2.071573 7.378669 3.828894 5.926120 30 H 2.567821 2.076357 4.632459 4.496032 8.087899 31 H 3.052791 3.203010 7.677694 2.560153 6.000338 32 H 2.017124 2.893915 5.610419 2.492405 6.995507 33 H 6.144618 3.433889 8.764229 4.384528 4.508780 34 H 8.152839 5.295393 10.289172 5.152334 2.702466 11 12 13 14 15 11 N 0.000000 12 N 2.335230 0.000000 13 C 4.416521 5.566149 0.000000 14 C 1.465164 3.684701 3.587906 0.000000 15 C 3.494994 5.157960 1.512082 2.340389 0.000000 16 C 2.549170 4.377945 3.728620 1.543727 2.423454 17 C 3.514087 5.040797 2.543869 2.444704 1.544739 18 C 1.402260 1.379447 4.392050 2.464905 3.844812 19 C 2.844016 1.414138 6.601207 4.304481 6.081634 20 C 1.382870 2.678476 5.551739 2.467523 4.615482 21 C 2.406762 2.387524 6.524903 3.728432 5.766758 22 H 7.164048 7.353304 3.763880 6.866779 5.221988 23 H 6.547879 7.512371 3.906793 6.023902 4.696052 24 H 4.269670 6.117661 5.094424 3.222725 3.739957 25 H 4.970936 6.802460 3.667427 3.633302 2.614228 26 H 3.242368 1.014311 5.884488 4.483339 5.677100 27 H 5.292774 6.402565 1.095786 4.374746 2.138688 28 H 4.140881 4.850661 1.094331 3.662681 2.146032 29 H 2.052831 4.387506 4.345594 1.096008 2.986433 30 H 4.216105 6.103077 2.143506 2.877571 1.101410 31 H 2.614764 3.981650 4.430204 2.202922 3.319942 32 H 3.698292 4.719240 2.612517 3.004903 2.182350 33 H 2.082142 3.760307 5.821651 2.585702 4.732747 34 H 3.388185 3.377785 7.455404 4.591955 6.667050 16 17 18 19 20 16 C 0.000000 17 C 1.549977 0.000000 18 C 3.062012 3.668549 0.000000 19 C 5.231566 6.103574 2.518669 0.000000 20 C 3.693063 4.796018 2.422699 2.430570 0.000000 21 C 4.862247 5.920021 2.849008 1.455685 1.349250 22 H 7.290967 6.167973 6.711605 8.310250 8.072742 23 H 6.917859 6.185795 6.781174 8.045630 7.049546 24 H 1.943500 2.688361 4.887174 6.859739 5.155935 25 H 2.597752 1.926723 5.429266 7.735353 6.061185 26 H 4.994475 5.473781 2.029375 2.072194 3.692700 27 H 4.170602 2.729569 5.195205 7.523433 6.499022 28 H 3.879832 2.841865 3.802128 5.969910 5.309800 29 H 2.146762 3.207129 3.335628 4.718007 2.472669 30 H 2.923614 2.175791 4.794667 6.912105 5.176699 31 H 1.092930 2.209706 2.792184 4.900715 3.758306 32 H 2.174857 1.090229 3.426107 5.943604 5.069322 33 H 3.853687 5.024168 3.363628 3.433425 1.084619 34 H 5.769460 6.888706 3.930558 2.187405 2.125616 21 22 23 24 25 21 C 0.000000 22 H 8.612687 0.000000 23 H 7.766814 3.511233 0.000000 24 H 6.347365 8.815599 8.309277 0.000000 25 H 7.318737 7.332705 6.944809 2.230036 0.000000 26 H 3.307802 7.306656 7.906959 6.724710 7.314778 27 H 7.496964 3.898652 4.508680 5.238979 3.498526 28 H 6.111476 3.433172 4.200269 5.481768 4.362366 29 H 3.821715 7.649786 6.342811 3.263180 3.902755 30 H 6.416777 5.722863 4.698587 3.752171 2.326721 31 H 4.733329 7.781529 7.737959 2.266031 3.365288 32 H 6.024377 5.822536 6.425955 3.431266 2.811728 33 H 2.131987 8.527494 7.087041 5.049218 5.989580 34 H 1.081597 9.453821 8.358392 7.123995 8.179436 26 27 28 29 30 26 H 0.000000 27 H 6.639673 0.000000 28 H 5.036063 1.795364 0.000000 29 H 5.284042 5.119257 4.581763 0.000000 30 H 6.693781 2.516276 3.049524 3.163478 0.000000 31 H 4.496406 4.827320 4.357819 2.856671 3.956089 32 H 4.961446 2.706770 2.531776 3.950598 3.042253 33 H 4.774042 6.758999 5.772777 2.117358 5.071441 34 H 4.220365 8.453531 7.087108 4.486899 7.227855 31 32 33 34 31 H 0.000000 32 H 2.368926 0.000000 33 H 4.117367 5.504667 0.000000 34 H 5.674954 7.059802 2.489298 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.979970 -1.085040 0.085189 2 8 0 -2.665527 -0.275065 0.532757 3 8 0 -4.356378 -1.798386 1.475947 4 8 0 -3.331628 -2.239031 -0.859363 5 8 0 1.393469 3.469921 0.758691 6 8 0 -0.740194 3.508862 -0.871272 7 8 0 0.114137 0.462852 0.840964 8 8 0 -5.101419 -0.357952 -0.536318 9 8 0 1.623907 -0.028658 -1.713189 10 8 0 4.945619 -2.918779 -0.479648 11 7 0 2.396541 0.099008 0.455942 12 7 0 3.287743 -1.449429 -1.047852 13 6 0 -1.909588 0.453958 -0.458890 14 6 0 1.381393 1.090552 0.820663 15 6 0 -0.877034 1.304973 0.245381 16 6 0 1.292540 2.329418 -0.096074 17 6 0 -0.123928 2.246869 -0.719959 18 6 0 2.374262 -0.436967 -0.839653 19 6 0 4.202555 -2.017976 -0.131522 20 6 0 3.240609 -0.415926 1.422751 21 6 0 4.122507 -1.409867 1.188634 22 1 0 -3.973125 -2.502349 -1.540027 23 1 0 -3.573180 -2.150993 1.930613 24 1 0 1.429230 4.248449 0.179295 25 1 0 -0.768415 3.906838 0.015841 26 1 0 3.290011 -1.841002 -1.983530 27 1 0 -2.583544 1.104085 -1.027982 28 1 0 -1.412260 -0.252732 -1.130316 29 1 0 1.655010 1.438682 1.823246 30 1 0 -1.371916 1.900824 1.028425 31 1 0 2.079749 2.339603 -0.854160 32 1 0 -0.061788 1.807236 -1.715680 33 1 0 3.147073 0.050452 2.397503 34 1 0 4.776940 -1.780869 1.965762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3910118 0.1549799 0.1250123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -77.24685 -19.19181 -19.19150 -19.18919 -19.18234 Alpha occ. eigenvalues -- -19.17801 -19.17113 -19.14754 -19.13364 -19.11342 Alpha occ. eigenvalues -- -14.42117 -14.39921 -10.35355 -10.31425 -10.30823 Alpha occ. eigenvalues -- -10.27681 -10.26564 -10.25909 -10.25884 -10.25517 Alpha occ. eigenvalues -- -10.21423 -6.69231 -4.85631 -4.85619 -4.85407 Alpha occ. eigenvalues -- -1.10467 -1.09794 -1.07753 -1.05743 -1.05035 Alpha occ. eigenvalues -- -1.04072 -1.04037 -1.03526 -0.99237 -0.96454 Alpha occ. eigenvalues -- -0.94058 -0.81845 -0.79559 -0.77867 -0.71958 Alpha occ. eigenvalues -- -0.69949 -0.66379 -0.63447 -0.63197 -0.61465 Alpha occ. eigenvalues -- -0.59372 -0.57378 -0.56665 -0.54974 -0.53964 Alpha occ. eigenvalues -- -0.53767 -0.51914 -0.51139 -0.49760 -0.47412 Alpha occ. eigenvalues -- -0.47174 -0.47137 -0.46665 -0.45441 -0.44658 Alpha occ. eigenvalues -- -0.44192 -0.43160 -0.42498 -0.41764 -0.41417 Alpha occ. eigenvalues -- -0.40827 -0.40043 -0.39335 -0.37808 -0.37336 Alpha occ. eigenvalues -- -0.36911 -0.35480 -0.34413 -0.34354 -0.32704 Alpha occ. eigenvalues -- -0.31939 -0.31214 -0.30051 -0.29583 -0.29334 Alpha occ. eigenvalues -- -0.28910 -0.28285 -0.27062 -0.25598 Alpha virt. eigenvalues -- -0.04873 -0.00525 0.02909 0.03305 0.06600 Alpha virt. eigenvalues -- 0.07128 0.08088 0.08534 0.09017 0.10086 Alpha virt. eigenvalues -- 0.10928 0.11227 0.11519 0.12766 0.13853 Alpha virt. eigenvalues -- 0.14028 0.14607 0.15183 0.15328 0.15806 Alpha virt. eigenvalues -- 0.17221 0.18015 0.18651 0.20186 0.20756 Alpha virt. eigenvalues -- 0.21832 0.22385 0.23113 0.25396 0.26925 Alpha virt. eigenvalues -- 0.27885 0.28002 0.30670 0.31521 0.32547 Alpha virt. eigenvalues -- 0.33590 0.34222 0.35153 0.37610 0.38257 Alpha virt. eigenvalues -- 0.40779 0.45585 0.46613 0.48682 0.50529 Alpha virt. eigenvalues -- 0.50625 0.52070 0.53258 0.54481 0.54751 Alpha virt. eigenvalues -- 0.55239 0.56553 0.57166 0.58605 0.58976 Alpha virt. eigenvalues -- 0.60520 0.61259 0.62047 0.62531 0.62715 Alpha virt. eigenvalues -- 0.64911 0.65618 0.67362 0.68544 0.70162 Alpha virt. eigenvalues -- 0.72101 0.73199 0.75466 0.75773 0.76856 Alpha virt. eigenvalues -- 0.76922 0.77562 0.78962 0.79298 0.80246 Alpha virt. eigenvalues -- 0.80583 0.82439 0.82953 0.83469 0.84005 Alpha virt. eigenvalues -- 0.84688 0.85696 0.86128 0.87552 0.88703 Alpha virt. eigenvalues -- 0.88961 0.89582 0.90633 0.91384 0.93150 Alpha virt. eigenvalues -- 0.93456 0.93866 0.94309 0.95551 0.97050 Alpha virt. eigenvalues -- 0.97814 0.98897 0.99786 1.00196 1.00774 Alpha virt. eigenvalues -- 1.01899 1.02939 1.03211 1.04630 1.05898 Alpha virt. eigenvalues -- 1.06596 1.07090 1.10045 1.10599 1.11174 Alpha virt. eigenvalues -- 1.12328 1.13548 1.14213 1.15793 1.16676 Alpha virt. eigenvalues -- 1.18116 1.20298 1.21161 1.23258 1.23647 Alpha virt. eigenvalues -- 1.24037 1.25909 1.28898 1.29654 1.30554 Alpha virt. eigenvalues -- 1.34146 1.35556 1.36326 1.36695 1.38178 Alpha virt. eigenvalues -- 1.40173 1.41129 1.41950 1.43613 1.44718 Alpha virt. eigenvalues -- 1.45925 1.48130 1.51706 1.54546 1.54774 Alpha virt. eigenvalues -- 1.56898 1.57239 1.59882 1.62311 1.63755 Alpha virt. eigenvalues -- 1.65560 1.66390 1.68138 1.71204 1.71977 Alpha virt. eigenvalues -- 1.72149 1.72541 1.74086 1.74928 1.76003 Alpha virt. eigenvalues -- 1.76670 1.77932 1.78613 1.79065 1.79573 Alpha virt. eigenvalues -- 1.80263 1.80467 1.82165 1.82398 1.83471 Alpha virt. eigenvalues -- 1.85235 1.85732 1.86472 1.86916 1.89953 Alpha virt. eigenvalues -- 1.90761 1.91696 1.92126 1.95193 1.95508 Alpha virt. eigenvalues -- 1.96380 1.96544 1.98819 1.99373 2.00408 Alpha virt. eigenvalues -- 2.02157 2.03344 2.06211 2.06934 2.08763 Alpha virt. eigenvalues -- 2.10720 2.12605 2.12865 2.14915 2.16174 Alpha virt. eigenvalues -- 2.16299 2.18150 2.19905 2.21190 2.22240 Alpha virt. eigenvalues -- 2.25196 2.26490 2.28976 2.30191 2.31478 Alpha virt. eigenvalues -- 2.33270 2.34234 2.36224 2.37317 2.38821 Alpha virt. eigenvalues -- 2.40334 2.40967 2.43406 2.47707 2.51272 Alpha virt. eigenvalues -- 2.51699 2.53361 2.54136 2.57386 2.58040 Alpha virt. eigenvalues -- 2.61015 2.61856 2.62704 2.63122 2.64125 Alpha virt. eigenvalues -- 2.65880 2.67622 2.68299 2.73267 2.74279 Alpha virt. eigenvalues -- 2.76037 2.78661 2.82799 2.83273 2.84939 Alpha virt. eigenvalues -- 2.87114 2.92852 2.94548 2.97586 2.98585 Alpha virt. eigenvalues -- 3.00534 3.02804 3.05039 3.23132 3.38159 Alpha virt. eigenvalues -- 3.50367 3.65937 3.73166 3.75369 3.87658 Alpha virt. eigenvalues -- 3.89055 3.96172 3.97292 3.98441 4.03700 Alpha virt. eigenvalues -- 4.06922 4.15470 4.21711 4.27128 4.34488 Alpha virt. eigenvalues -- 4.41742 4.47707 4.58231 4.65355 4.69173 Alpha virt. eigenvalues -- 4.71158 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.146999 2 O -0.533509 3 O -0.616115 4 O -0.657154 5 O -0.645307 6 O -0.624590 7 O -0.493863 8 O -0.541566 9 O -0.521790 10 O -0.496345 11 N -0.500712 12 N -0.706951 13 C -0.060203 14 C 0.264323 15 C 0.126309 16 C 0.053970 17 C 0.088215 18 C 0.813744 19 C 0.625681 20 C 0.109845 21 C -0.255988 22 H 0.440948 23 H 0.439632 24 H 0.405321 25 H 0.391153 26 H 0.358428 27 H 0.183348 28 H 0.187153 29 H 0.167600 30 H 0.143644 31 H 0.165769 32 H 0.187392 33 H 0.185210 34 H 0.169410 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.146999 2 O -0.533509 3 O -0.176484 4 O -0.216206 5 O -0.239986 6 O -0.233438 7 O -0.493863 8 O -0.541566 9 O -0.521790 10 O -0.496345 11 N -0.500712 12 N -0.348523 13 C 0.310299 14 C 0.431923 15 C 0.269954 16 C 0.219738 17 C 0.275607 18 C 0.813744 19 C 0.625681 20 C 0.295055 21 C -0.086578 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8278.4394 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0108 Y= 1.9550 Z= 1.8068 Tot= 4.0188 1\1\GINC-CHAROLAIS\FOpt\RB3LYP\6-31G(d)\C9H13N2O9P1\MILO\24-Dec-2006\0 \\#T B3LYP/6-31G* OPT=(GDIIS,LOOSE)\\UMP_3405\\0,1\P,-2.1101738271,-1. 1189826048,3.3644872588\O,-1.9073589139,-0.5264815538,1.8839654801\O,- 2.7632883717,0.1583283459,4.0902088952\O,-0.5713059401,-1.2019558112,3 .883351916\O,-1.2763640828,-0.1335557653,-3.593156586\O,-1.7969592874, -2.3639403441,-2.1913092953\O,-0.6270077585,0.5683801432,-0.4672094256 \O,-2.8750099777,-2.3657656136,3.5465065057\O,2.0310869152,-0.75889826 46,-0.9336337902\O,5.0090430719,2.7105229803,-0.8780852987\N,1.2730050 609,1.3074359562,-1.6220857317\N,3.4827266455,1.008113522,-0.928663322 2\C,-1.2336363794,-1.3249143591,0.8865262264\C,-0.103064156,0.82248737 23,-1.7561126178\C,-1.3792909034,-0.6482915655,-0.4578539828\C,-0.2868 364327,-0.4490925426,-2.6119186041\C,-0.8307471308,-1.5073503899,-1.61 86015279\C,2.2494893434,0.4260078592,-1.1363946551\C,3.8674478614,2.35 61452201,-1.1146403445\C,1.5558657162,2.6484308644,-1.8066146386\C,2.7 732214264,3.1891748581,-1.5918699355\H,-0.4817904234,-1.925910322,4.52 52515269\H,-2.3198326396,0.9868940924,3.8426642261\H,-1.3297857664,-0. 8984579235,-4.1891059137\H,-2.5099929038,-1.7897835228,-2.5200605713\H ,4.2023098359,0.3806644338,-0.5861219636\H,-1.6938937148,-2.318294852, 0.8406448125\H,-0.1738103559,-1.4126188734,1.1446676519\H,-0.656067952 3,1.6333942498,-2.2438110529\H,-2.4426814907,-0.4244277257,-0.63726917 63\H,0.6453703129,-0.7659767815,-3.0863351411\H,-0.0139949926,-2.14222 05905,-1.2744297274\H,0.7164128979,3.2429858554,-2.1504493143\H,2.9628 613447,4.2409878478,-1.7579375921\\Version=IA64L-G03RevC.02\State=1-A\ HF=-1478.7320078\RMSD=3.437e-09\RMSF=9.798e-06\Dipole=-0.0075337,0.774 6456,-1.3783504\PG=C01 [X(C9H13N2O9P1)]\\@ BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 0 days 1 hours 11 minutes 20.6 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 04:18:17 2006. Initial command: /usr2/g03/l1.exe /charolais/data/milo/scratch/Gau-3094.inp -scrdir=/charolais/data/milo/scratch/ Entering Link 1 = /usr2/g03/l1.exe PID= 10178. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevC.02 12-Jun-2004 24-Dec-2006 ****************************************** %mem=1gb %nproc=10 Will use up to 10 processors via shared memory. %chk=temp.chk ------------------------------------------------- #t pbe1pbe/3-21g** guess=read geom=checkpoint nmr ------------------------------------------------- -------- UMP_3405 -------- Redundant internal coordinates taken from checkpoint file: temp.chk Charge = 0 Multiplicity = 1 P,0,-2.1101738271,-1.1189826048,3.3644872588 O,0,-1.9073589139,-0.5264815538,1.8839654801 O,0,-2.7632883717,0.1583283459,4.0902088952 O,0,-0.5713059401,-1.2019558112,3.883351916 O,0,-1.2763640828,-0.1335557653,-3.593156586 O,0,-1.7969592874,-2.3639403441,-2.1913092953 O,0,-0.6270077585,0.5683801432,-0.4672094256 O,0,-2.8750099777,-2.3657656136,3.5465065057 O,0,2.0310869152,-0.7588982646,-0.9336337902 O,0,5.0090430719,2.7105229803,-0.8780852987 N,0,1.2730050609,1.3074359562,-1.6220857317 N,0,3.4827266455,1.008113522,-0.9286633222 C,0,-1.2336363794,-1.3249143591,0.8865262264 C,0,-0.103064156,0.8224873723,-1.7561126178 C,0,-1.3792909034,-0.6482915655,-0.4578539828 C,0,-0.2868364327,-0.4490925426,-2.6119186041 C,0,-0.8307471308,-1.5073503899,-1.6186015279 C,0,2.2494893434,0.4260078592,-1.1363946551 C,0,3.8674478614,2.3561452201,-1.1146403445 C,0,1.5558657162,2.6484308644,-1.8066146386 C,0,2.7732214264,3.1891748581,-1.5918699355 H,0,-0.4817904234,-1.925910322,4.5252515269 H,0,-2.3198326396,0.9868940924,3.8426642261 H,0,-1.3297857664,-0.8984579235,-4.1891059137 H,0,-2.5099929038,-1.7897835228,-2.5200605713 H,0,4.2023098359,0.3806644338,-0.5861219636 H,0,-1.6938937148,-2.318294852,0.8406448125 H,0,-0.1738103559,-1.4126188734,1.1446676519 H,0,-0.6560679523,1.6333942498,-2.2438110529 H,0,-2.4426814907,-0.4244277257,-0.6372691763 H,0,0.6453703129,-0.7659767815,-3.0863351411 H,0,-0.0139949926,-2.1422205905,-1.2744297274 H,0,0.7164128979,3.2429858554,-2.1504493143 H,0,2.9628613447,4.2409878478,-1.7579375921 Recover connectivity data from disk. Distance matrix (angstroms): 1 2 3 4 5 1 P 0.000000 2 O 1.607525 0.000000 3 O 1.607717 2.463552 0.000000 4 O 1.626106 2.497769 2.588040 0.000000 5 O 7.076377 5.527333 7.831363 7.585299 0.000000 6 O 5.702184 4.471723 6.837624 6.305073 2.685295 7 O 4.441720 2.892412 5.049941 4.697295 3.268933 8 O 1.473965 2.661458 2.584404 2.602877 7.649393 9 O 5.979427 4.848117 7.004737 5.492914 4.289912 10 O 9.129501 8.120575 9.571143 8.313788 7.413956 11 N 6.496100 5.076452 7.088189 6.325217 3.529994 12 N 7.364524 6.270477 8.057538 6.668964 5.572421 13 C 2.636478 1.444397 3.847522 3.071606 4.635593 14 C 5.832524 4.280814 6.457350 6.010090 2.380206 15 C 3.919953 2.403708 4.821925 4.450332 3.178942 16 C 6.284166 4.779650 7.170794 6.544942 1.428830 17 C 5.159354 3.793306 6.252977 5.516527 2.446376 18 C 6.453805 5.225820 7.246860 5.983729 4.333640 19 C 8.238389 7.116851 8.711344 7.572486 6.229001 20 C 7.373842 5.974477 7.721932 7.192083 4.353471 21 C 8.183718 6.913419 8.492643 7.774699 5.607569 22 H 2.156418 3.311652 3.120664 0.971678 8.351792 23 H 2.169637 2.509371 0.971829 2.801797 7.591816 24 H 7.597000 6.111804 8.468694 8.113691 0.971126 25 H 5.936138 4.621098 6.896011 6.716230 2.327330 26 H 7.596295 6.652240 8.392679 6.728171 6.270769 27 H 2.825141 2.084390 4.223379 3.429939 4.960445 28 H 2.960291 2.082544 4.224865 2.775387 5.029772 29 H 6.414282 4.823830 6.836374 6.751927 2.308162 30 H 4.075171 2.579459 4.774038 4.954050 3.190952 31 H 7.023585 5.592645 7.998505 7.088506 2.085638 32 H 5.192353 4.021306 6.452169 5.272324 3.317349 33 H 7.578317 6.113065 7.782625 7.604110 4.177750 34 H 8.983552 7.727307 9.146459 8.598844 6.362051 6 7 8 9 10 6 O 0.000000 7 O 3.597195 0.000000 8 O 5.838213 5.456431 0.000000 9 O 4.337262 3.007439 6.835457 0.000000 10 O 8.590483 6.043398 10.368414 4.572548 0.000000 11 N 4.819512 2.343073 7.577122 2.306164 4.059578 12 N 6.390626 4.158873 8.475318 2.286835 2.287006 13 C 3.296965 2.405236 3.294385 3.780446 7.640004 14 C 3.634831 1.414340 6.779853 2.780621 5.519896 15 C 2.474422 1.430492 4.606712 3.445182 7.229733 16 C 2.474677 2.398071 6.949711 2.878435 6.405910 17 C 1.412553 2.382409 5.620874 3.036356 7.241683 18 C 5.026968 2.956740 7.482249 1.221808 3.591778 19 C 7.451438 4.880103 9.459570 3.620564 1.218516 20 C 6.042623 3.299326 8.569173 3.549341 3.576375 21 C 7.216853 4.437903 9.442605 4.070789 2.395307 22 H 6.858114 5.582763 2.622768 6.121756 8.991208 23 H 6.921728 4.649282 3.411196 6.692631 8.886439 24 H 2.521325 4.061776 8.023740 4.681137 8.010515 25 H 0.972703 3.649763 6.104771 4.919439 8.915422 26 H 6.789750 4.834427 8.643492 2.476606 2.482801 27 H 3.034049 3.343893 2.952791 4.410812 8.554087 28 H 3.829930 2.593818 3.738154 3.099719 6.924868 29 H 4.157292 2.071573 7.378669 3.828894 5.926120 30 H 2.567821 2.076357 4.632459 4.496032 8.087899 31 H 3.052791 3.203010 7.677694 2.560153 6.000338 32 H 2.017124 2.893915 5.610419 2.492405 6.995507 33 H 6.144618 3.433889 8.764229 4.384528 4.508780 34 H 8.152839 5.295393 10.289172 5.152334 2.702466 11 12 13 14 15 11 N 0.000000 12 N 2.335230 0.000000 13 C 4.416521 5.566149 0.000000 14 C 1.465164 3.684701 3.587906 0.000000 15 C 3.494994 5.157960 1.512082 2.340389 0.000000 16 C 2.549170 4.377945 3.728620 1.543727 2.423454 17 C 3.514087 5.040797 2.543869 2.444704 1.544739 18 C 1.402260 1.379447 4.392050 2.464905 3.844812 19 C 2.844016 1.414138 6.601207 4.304481 6.081634 20 C 1.382870 2.678476 5.551739 2.467523 4.615482 21 C 2.406762 2.387524 6.524903 3.728432 5.766758 22 H 7.164048 7.353304 3.763880 6.866779 5.221988 23 H 6.547879 7.512371 3.906793 6.023902 4.696052 24 H 4.269670 6.117661 5.094424 3.222725 3.739957 25 H 4.970936 6.802460 3.667427 3.633302 2.614228 26 H 3.242368 1.014311 5.884488 4.483339 5.677100 27 H 5.292774 6.402565 1.095786 4.374746 2.138688 28 H 4.140881 4.850661 1.094331 3.662681 2.146032 29 H 2.052831 4.387506 4.345594 1.096008 2.986433 30 H 4.216105 6.103077 2.143506 2.877571 1.101410 31 H 2.614764 3.981650 4.430204 2.202922 3.319942 32 H 3.698292 4.719240 2.612517 3.004903 2.182350 33 H 2.082142 3.760307 5.821651 2.585702 4.732747 34 H 3.388185 3.377785 7.455404 4.591955 6.667050 16 17 18 19 20 16 C 0.000000 17 C 1.549977 0.000000 18 C 3.062012 3.668549 0.000000 19 C 5.231566 6.103574 2.518669 0.000000 20 C 3.693063 4.796018 2.422699 2.430570 0.000000 21 C 4.862247 5.920021 2.849008 1.455685 1.349250 22 H 7.290967 6.167973 6.711605 8.310250 8.072742 23 H 6.917859 6.185795 6.781174 8.045630 7.049546 24 H 1.943500 2.688361 4.887174 6.859739 5.155935 25 H 2.597752 1.926723 5.429266 7.735353 6.061185 26 H 4.994475 5.473781 2.029375 2.072194 3.692700 27 H 4.170602 2.729569 5.195205 7.523433 6.499022 28 H 3.879832 2.841865 3.802128 5.969910 5.309800 29 H 2.146762 3.207129 3.335628 4.718007 2.472669 30 H 2.923614 2.175791 4.794667 6.912105 5.176699 31 H 1.092930 2.209706 2.792184 4.900715 3.758306 32 H 2.174857 1.090229 3.426107 5.943604 5.069322 33 H 3.853687 5.024168 3.363628 3.433425 1.084619 34 H 5.769460 6.888706 3.930558 2.187405 2.125616 21 22 23 24 25 21 C 0.000000 22 H 8.612687 0.000000 23 H 7.766814 3.511233 0.000000 24 H 6.347365 8.815599 8.309277 0.000000 25 H 7.318737 7.332705 6.944809 2.230036 0.000000 26 H 3.307802 7.306656 7.906959 6.724710 7.314778 27 H 7.496964 3.898652 4.508680 5.238979 3.498526 28 H 6.111476 3.433172 4.200269 5.481768 4.362366 29 H 3.821715 7.649786 6.342811 3.263180 3.902755 30 H 6.416777 5.722863 4.698587 3.752171 2.326721 31 H 4.733329 7.781529 7.737959 2.266031 3.365288 32 H 6.024377 5.822536 6.425955 3.431266 2.811728 33 H 2.131987 8.527494 7.087041 5.049218 5.989580 34 H 1.081597 9.453821 8.358392 7.123995 8.179436 26 27 28 29 30 26 H 0.000000 27 H 6.639673 0.000000 28 H 5.036063 1.795364 0.000000 29 H 5.284042 5.119257 4.581763 0.000000 30 H 6.693781 2.516276 3.049524 3.163478 0.000000 31 H 4.496406 4.827320 4.357819 2.856671 3.956089 32 H 4.961446 2.706770 2.531776 3.950598 3.042253 33 H 4.774042 6.758999 5.772777 2.117358 5.071441 34 H 4.220365 8.453531 7.087108 4.486899 7.227855 31 32 33 34 31 H 0.000000 32 H 2.368926 0.000000 33 H 4.117367 5.504667 0.000000 34 H 5.674954 7.059802 2.489298 0.000000 Framework group C1[X(C9H13N2O9P)] Deg. of freedom 96 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -3.979970 -1.085040 0.085189 2 8 0 -2.665527 -0.275065 0.532757 3 8 0 -4.356378 -1.798386 1.475947 4 8 0 -3.331628 -2.239031 -0.859363 5 8 0 1.393469 3.469921 0.758691 6 8 0 -0.740194 3.508862 -0.871272 7 8 0 0.114137 0.462852 0.840964 8 8 0 -5.101419 -0.357952 -0.536318 9 8 0 1.623907 -0.028658 -1.713189 10 8 0 4.945619 -2.918779 -0.479648 11 7 0 2.396541 0.099008 0.455942 12 7 0 3.287743 -1.449429 -1.047852 13 6 0 -1.909588 0.453958 -0.458890 14 6 0 1.381393 1.090552 0.820663 15 6 0 -0.877034 1.304973 0.245381 16 6 0 1.292540 2.329418 -0.096074 17 6 0 -0.123928 2.246869 -0.719959 18 6 0 2.374262 -0.436967 -0.839653 19 6 0 4.202555 -2.017976 -0.131522 20 6 0 3.240609 -0.415926 1.422751 21 6 0 4.122507 -1.409867 1.188634 22 1 0 -3.973125 -2.502349 -1.540027 23 1 0 -3.573180 -2.150993 1.930613 24 1 0 1.429230 4.248449 0.179295 25 1 0 -0.768415 3.906838 0.015841 26 1 0 3.290011 -1.841002 -1.983530 27 1 0 -2.583544 1.104085 -1.027982 28 1 0 -1.412260 -0.252732 -1.130316 29 1 0 1.655010 1.438682 1.823246 30 1 0 -1.371916 1.900824 1.028425 31 1 0 2.079749 2.339603 -0.854160 32 1 0 -0.061788 1.807236 -1.715680 33 1 0 3.147073 0.050452 2.397503 34 1 0 4.776940 -1.780869 1.965762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3910118 0.1549799 0.1250123 264 basis functions, 411 primitive gaussians, 264 cartesian basis functions 84 alpha electrons 84 beta electrons nuclear repulsion energy 1981.0292568483 Hartrees. NAtoms= 34 NActive= 34 NUniq= 34 SFac= 1.00D+00 NAtFMM= 60 Big=F Initial guess read from the checkpoint file: temp.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) SCF Done: E(RPBE+HF-PBE) = -1469.62091420 A.U. after 12 cycles Convg = 0.8860D-08 -V/T = 2.0085 S**2 = 0.0000 NROrb= 264 NOA= 84 NOB= 84 NVA= 180 NVB= 180 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 P Isotropic = 437.9668 Anisotropy = 213.4125 XX= 482.6273 YX= -80.9522 ZX= 82.4593 XY= -70.2672 YY= 439.1793 ZY= -55.9561 XZ= 47.6358 YZ= -61.8690 ZZ= 392.0937 Eigenvalues: 349.8809 383.7776 580.2418 2 O Isotropic = 269.3432 Anisotropy = 114.1164 XX= 302.8770 YX= 41.1962 ZX= 17.9367 XY= 25.0484 YY= 261.5694 ZY= 33.6219 XZ= 50.0751 YZ= 45.1068 ZZ= 243.5831 Eigenvalues: 211.6459 250.9629 345.4208 3 O Isotropic = 264.3035 Anisotropy = 80.3228 XX= 238.7828 YX= 14.8769 ZX= -16.5192 XY= 13.3605 YY= 257.7465 ZY= -27.2158 XZ= -13.4173 YZ= -32.9587 ZZ= 296.3812 Eigenvalues: 231.2297 243.8287 317.8520 4 O Isotropic = 259.4166 Anisotropy = 104.1914 XX= 244.7449 YX= -44.8957 ZX= -25.6965 XY= -36.3049 YY= 286.6470 ZY= 42.5594 XZ= -6.1421 YZ= 26.6589 ZZ= 246.8578 Eigenvalues: 218.5040 230.8682 328.8775 5 O Isotropic = 319.5854 Anisotropy = 93.3805 XX= 272.5471 YX= -23.6904 ZX= -9.8795 XY= -0.4173 YY= 340.0592 ZY= -44.4940 XZ= 14.1299 YZ= -30.9838 ZZ= 346.1498 Eigenvalues: 270.1249 306.7921 381.8390 6 O Isotropic = 319.7893 Anisotropy = 67.7060 XX= 275.2603 YX= 29.9999 ZX= -12.0021 XY= -3.7726 YY= 319.3585 ZY= 3.7420 XZ= 5.5576 YZ= -6.0807 ZZ= 364.7492 Eigenvalues: 271.5713 322.8700 364.9267 7 O Isotropic = 266.0258 Anisotropy = 75.3476 XX= 292.6133 YX= 12.6341 ZX= -1.9561 XY= 4.6628 YY= 303.5839 ZY= -44.3893 XZ= -11.3623 YZ= -16.1582 ZZ= 201.8800 Eigenvalues: 193.3777 288.4422 316.2575 8 O Isotropic = 220.1544 Anisotropy = 84.1435 XX= 242.7857 YX= -45.5816 ZX= 16.0834 XY= -34.5898 YY= 225.0393 ZY= -2.7669 XZ= 13.1832 YZ= 6.4188 ZZ= 192.6380 Eigenvalues: 181.5764 202.6367 276.2500 9 O Isotropic = 31.4884 Anisotropy = 436.7583 XX= 61.7318 YX= 202.3739 ZX= -147.0184 XY= 194.6337 YY= 104.9365 ZY= -46.4277 XZ= -110.3181 YZ= -55.1827 ZZ= -72.2031 Eigenvalues: -173.1326 -55.0628 322.6606 10 O Isotropic = -71.7133 Anisotropy = 613.2289 XX= -23.4672 YX= 349.7729 ZX= -49.0168 XY= 336.8613 YY= -62.6898 ZY= -135.2421 XZ= -75.4812 YZ= -110.6274 ZZ= -128.9828 Eigenvalues: -395.9105 -156.3353 337.1060 11 N Isotropic = 136.9867 Anisotropy = 102.7662 XX= 143.9523 YX= 60.1913 ZX= -6.4731 XY= 60.0627 YY= 140.4754 ZY= -10.1481 XZ= -30.4436 YZ= 3.2636 ZZ= 126.5324 Eigenvalues: 79.6552 125.8074 205.4975 12 N Isotropic = 127.9154 Anisotropy = 53.6082 XX= 158.7123 YX= 9.9246 ZX= 10.0691 XY= 6.4471 YY= 139.8600 ZY= -39.4150 XZ= 3.0693 YZ= -35.7841 ZZ= 85.1738 Eigenvalues: 65.0468 155.0451 163.6541 13 C Isotropic = 144.1730 Anisotropy = 55.1536 XX= 146.6252 YX= 23.3218 ZX= -13.8736 XY= 27.5471 YY= 140.1488 ZY= -13.6750 XZ= -18.4697 YZ= -11.5501 ZZ= 145.7450 Eigenvalues: 117.6720 133.9049 180.9421 14 C Isotropic = 114.1044 Anisotropy = 25.0988 XX= 125.8055 YX= 7.0696 ZX= 0.1913 XY= 8.1703 YY= 117.8060 ZY= -6.8408 XZ= -0.6099 YZ= -6.3665 ZZ= 98.7017 Eigenvalues: 96.4827 114.9936 130.8369 15 C Isotropic = 127.3341 Anisotropy = 46.7383 XX= 135.9154 YX= -2.0339 ZX= 8.0799 XY= -22.1947 YY= 131.0423 ZY= -26.4297 XZ= 5.5765 YZ= -25.1326 ZZ= 115.0445 Eigenvalues: 95.9716 127.5376 158.4929 16 C Isotropic = 136.5167 Anisotropy = 23.1436 XX= 133.1263 YX= -2.4646 ZX= 9.7793 XY= -0.9041 YY= 150.8657 ZY= 8.2694 XZ= 7.9789 YZ= 2.4038 ZZ= 125.5581 Eigenvalues: 118.7845 138.8198 151.9458 17 C Isotropic = 140.3454 Anisotropy = 41.8883 XX= 148.4570 YX= -6.3652 ZX= 4.8217 XY= -6.6847 YY= 158.5951 ZY= -16.9517 XZ= 4.6229 YZ= -19.9456 ZZ= 113.9842 Eigenvalues: 107.2193 145.5460 168.2710 18 C Isotropic = 74.2462 Anisotropy = 68.3718 XX= 98.0870 YX= 30.8291 ZX= 21.2024 XY= 31.3961 YY= 67.1198 ZY= -48.0365 XZ= 27.0585 YZ= -55.1223 ZZ= 57.5319 Eigenvalues: -4.2376 107.1489 119.8274 19 C Isotropic = 65.5781 Anisotropy = 86.7014 XX= 81.7969 YX= 18.0811 ZX= -61.1948 XY= 22.5830 YY= 106.5265 ZY= 16.3844 XZ= -50.2110 YZ= 4.6910 ZZ= 8.4109 Eigenvalues: -24.3591 97.7144 123.3790 20 C Isotropic = 78.4449 Anisotropy = 111.1794 XX= 118.9781 YX= 24.8247 ZX= -25.7324 XY= 23.9919 YY= 117.1506 ZY= -28.2021 XZ= -34.3396 YZ= -22.7131 ZZ= -0.7939 Eigenvalues: -10.9184 93.6886 152.5645 21 C Isotropic = 113.4622 Anisotropy = 93.1504 XX= 129.1283 YX= 31.7574 ZX= -41.7993 XY= 33.0379 YY= 142.5010 ZY= 2.7265 XZ= -39.3220 YZ= -0.7674 ZZ= 68.7572 Eigenvalues: 45.7104 119.1136 175.5625 22 H Isotropic = 29.2538 Anisotropy = 18.0229 XX= 27.2703 YX= 3.4172 ZX= 6.1923 XY= 3.5021 YY= 27.4134 ZY= 7.0508 XZ= 5.7232 YZ= 7.1541 ZZ= 33.0778 Eigenvalues: 22.4675 24.0249 41.2691 23 H Isotropic = 29.0824 Anisotropy = 15.7295 XX= 29.9454 YX= -2.9969 ZX= 5.5714 XY= -2.5173 YY= 26.1141 ZY= -6.9451 XZ= 4.8274 YZ= -6.8763 ZZ= 31.1878 Eigenvalues: 21.2097 26.4688 39.5688 24 H Isotropic = 31.8862 Anisotropy = 21.5728 XX= 24.6078 YX= 3.9252 ZX= 2.5797 XY= 3.0493 YY= 43.3991 ZY= -5.7077 XZ= 0.5054 YZ= -7.8587 ZZ= 27.6518 Eigenvalues: 22.0213 27.3693 46.2681 25 H Isotropic = 31.7555 Anisotropy = 16.3950 XX= 27.5841 YX= -5.0589 ZX= 0.5761 XY= -3.4052 YY= 32.6075 ZY= 7.2182 XZ= -0.9129 YZ= 9.1381 ZZ= 35.0749 Eigenvalues: 23.1608 29.4202 42.6855 26 H Isotropic = 25.8933 Anisotropy = 8.5022 XX= 23.5190 YX= -1.4247 ZX= 0.3327 XY= -1.7286 YY= 24.2544 ZY= 3.2850 XZ= -0.2945 YZ= 3.5287 ZZ= 29.9064 Eigenvalues: 21.5722 24.5462 31.5614 27 H Isotropic = 27.6444 Anisotropy = 6.3826 XX= 29.7657 YX= 3.6801 ZX= 1.4504 XY= 1.9081 YY= 27.5824 ZY= -4.4123 XZ= 2.6068 YZ= -4.2987 ZZ= 25.5852 Eigenvalues: 20.8601 30.1737 31.8995 28 H Isotropic = 27.6383 Anisotropy = 6.8667 XX= 29.7313 YX= 2.3840 ZX= -2.7979 XY= 4.3104 YY= 25.9498 ZY= 1.6666 XZ= -3.2568 YZ= 3.4731 ZZ= 27.2338 Eigenvalues: 21.4825 29.2163 32.2162 29 H Isotropic = 27.2568 Anisotropy = 6.2223 XX= 26.7183 YX= -0.3851 ZX= 3.6332 XY= -0.8770 YY= 26.3085 ZY= 1.9288 XZ= 3.0782 YZ= 1.2526 ZZ= 28.7435 Eigenvalues: 23.4555 26.9098 31.4050 30 H Isotropic = 28.1465 Anisotropy = 5.3191 XX= 30.0017 YX= -1.4341 ZX= -1.5396 XY= -0.8860 YY= 28.2162 ZY= 2.4144 XZ= -2.0953 YZ= 1.2333 ZZ= 26.2216 Eigenvalues: 24.9175 27.8294 31.6926 31 H Isotropic = 27.8278 Anisotropy = 6.4799 XX= 27.3233 YX= 0.8837 ZX= -4.3854 XY= -2.4968 YY= 28.7378 ZY= 1.4396 XZ= -4.0703 YZ= 0.8031 ZZ= 27.4222 Eigenvalues: 23.1361 28.1995 32.1477 32 H Isotropic = 27.5840 Anisotropy = 5.1114 XX= 25.4223 YX= -1.4774 ZX= -0.7248 XY= -0.7255 YY= 26.7942 ZY= 2.3178 XZ= 0.4882 YZ= 0.3222 ZZ= 30.5356 Eigenvalues: 24.7554 27.0051 30.9916 33 H Isotropic = 24.8911 Anisotropy = 6.1431 XX= 25.2953 YX= -2.8592 ZX= 2.1506 XY= -2.7482 YY= 24.1354 ZY= -0.4420 XZ= 2.6149 YZ= -0.8387 ZZ= 25.2426 Eigenvalues: 21.5025 24.1842 28.9865 34 H Isotropic = 26.3433 Anisotropy = 4.0872 XX= 26.5820 YX= -2.3136 ZX= 1.2040 XY= -2.0714 YY= 25.7621 ZY= 0.0640 XZ= 1.6471 YZ= -0.4807 ZZ= 26.6858 Eigenvalues: 23.7278 26.2340 29.0681 End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -76.92074 -19.15530 -19.14968 -19.14835 -19.14593 Alpha occ. eigenvalues -- -19.14235 -19.13138 -19.11881 -19.10454 -19.06599 Alpha occ. eigenvalues -- -14.41447 -14.38645 -10.34632 -10.30545 -10.30132 Alpha occ. eigenvalues -- -10.27012 -10.25514 -10.25010 -10.24897 -10.24480 Alpha occ. eigenvalues -- -10.20477 -6.71428 -4.84680 -4.84668 -4.84562 Alpha occ. eigenvalues -- -1.14012 -1.12786 -1.11619 -1.09817 -1.08795 Alpha occ. eigenvalues -- -1.06469 -1.06162 -1.05727 -1.03048 -0.98442 Alpha occ. eigenvalues -- -0.97261 -0.84828 -0.82307 -0.80634 -0.74412 Alpha occ. eigenvalues -- -0.72415 -0.68749 -0.65160 -0.64838 -0.62581 Alpha occ. eigenvalues -- -0.61423 -0.59040 -0.57648 -0.56444 -0.55438 Alpha occ. eigenvalues -- -0.54874 -0.53371 -0.52696 -0.51401 -0.48930 Alpha occ. eigenvalues -- -0.48549 -0.48265 -0.47192 -0.46126 -0.45188 Alpha occ. eigenvalues -- -0.44042 -0.43965 -0.43054 -0.42914 -0.41790 Alpha occ. eigenvalues -- -0.41434 -0.39793 -0.38898 -0.38402 -0.36702 Alpha occ. eigenvalues -- -0.36589 -0.35294 -0.34253 -0.33954 -0.32438 Alpha occ. eigenvalues -- -0.31931 -0.31760 -0.29875 -0.29602 -0.29198 Alpha occ. eigenvalues -- -0.28672 -0.28247 -0.27578 -0.26072 Alpha virt. eigenvalues -- -0.03676 0.01024 0.05766 0.06836 0.09661 Alpha virt. eigenvalues -- 0.10398 0.11470 0.11866 0.12381 0.12733 Alpha virt. eigenvalues -- 0.13337 0.14191 0.15058 0.15444 0.16705 Alpha virt. eigenvalues -- 0.17165 0.17877 0.18451 0.18698 0.19592 Alpha virt. eigenvalues -- 0.20813 0.21109 0.22028 0.23051 0.23379 Alpha virt. eigenvalues -- 0.24688 0.25711 0.25856 0.29834 0.30599 Alpha virt. eigenvalues -- 0.31269 0.31960 0.35092 0.35824 0.37336 Alpha virt. eigenvalues -- 0.42939 0.46240 0.47290 0.49354 0.52283 Alpha virt. eigenvalues -- 0.53730 0.54623 0.62979 0.64575 0.65891 Alpha virt. eigenvalues -- 0.66455 0.68560 0.69773 0.70661 0.71228 Alpha virt. eigenvalues -- 0.72804 0.73971 0.74467 0.75195 0.76554 Alpha virt. eigenvalues -- 0.77670 0.78415 0.79033 0.80787 0.81260 Alpha virt. eigenvalues -- 0.82571 0.83655 0.86092 0.87998 0.89197 Alpha virt. eigenvalues -- 0.91654 0.93679 0.95245 0.95792 0.97704 Alpha virt. eigenvalues -- 0.99531 1.00024 1.02120 1.03709 1.04252 Alpha virt. eigenvalues -- 1.04549 1.05593 1.07329 1.08448 1.09590 Alpha virt. eigenvalues -- 1.10310 1.11642 1.12322 1.14324 1.15027 Alpha virt. eigenvalues -- 1.18313 1.21666 1.22914 1.26404 1.32316 Alpha virt. eigenvalues -- 1.37586 1.43397 1.46289 1.48015 1.48892 Alpha virt. eigenvalues -- 1.50559 1.51496 1.53400 1.56186 1.56325 Alpha virt. eigenvalues -- 1.57216 1.57469 1.58770 1.59849 1.61176 Alpha virt. eigenvalues -- 1.62127 1.62972 1.64024 1.65555 1.65995 Alpha virt. eigenvalues -- 1.68326 1.68536 1.69800 1.70390 1.71213 Alpha virt. eigenvalues -- 1.72972 1.74537 1.75271 1.76594 1.78009 Alpha virt. eigenvalues -- 1.84111 1.86703 1.90361 1.93085 1.94929 Alpha virt. eigenvalues -- 1.96644 1.99519 2.01562 2.01946 2.03120 Alpha virt. eigenvalues -- 2.05990 2.06986 2.07319 2.08309 2.10826 Alpha virt. eigenvalues -- 2.13781 2.16928 2.18203 2.19459 2.22824 Alpha virt. eigenvalues -- 2.23653 2.24771 2.27465 2.29612 2.34829 Alpha virt. eigenvalues -- 2.36082 2.39440 2.43358 2.44071 2.45330 Alpha virt. eigenvalues -- 2.50864 2.51930 2.55405 2.59489 2.60475 Alpha virt. eigenvalues -- 2.61617 2.63190 2.65005 2.66537 2.70101 Alpha virt. eigenvalues -- 2.72996 2.75787 2.76670 2.77974 2.79773 Alpha virt. eigenvalues -- 2.80419 2.80924 2.82149 2.92363 2.93884 Alpha virt. eigenvalues -- 3.01686 3.08557 3.15323 3.22370 3.24939 Alpha virt. eigenvalues -- 3.34982 3.44418 3.46490 3.50401 3.59553 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 P 1.188635 2 O -0.582326 3 O -0.496638 4 O -0.520159 5 O -0.476058 6 O -0.469077 7 O -0.511831 8 O -0.502326 9 O -0.521529 10 O -0.499018 11 N -0.837930 12 N -0.763611 13 C -0.019462 14 C 0.346499 15 C 0.035683 16 C 0.002448 17 C 0.041496 18 C 0.995761 19 C 0.679467 20 C 0.238951 21 C -0.282073 22 H 0.295951 23 H 0.294203 24 H 0.265596 25 H 0.246446 26 H 0.291620 27 H 0.184890 28 H 0.196776 29 H 0.198800 30 H 0.181324 31 H 0.186689 32 H 0.221156 33 H 0.205435 34 H 0.184212 Sum of Mulliken charges= -0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 P 1.188635 2 O -0.582326 3 O -0.202435 4 O -0.224207 5 O -0.210462 6 O -0.222631 7 O -0.511831 8 O -0.502326 9 O -0.521529 10 O -0.499018 11 N -0.837930 12 N -0.471991 13 C 0.362204 14 C 0.545299 15 C 0.217007 16 C 0.189137 17 C 0.262652 18 C 0.995761 19 C 0.679467 20 C 0.444386 21 C -0.097861 22 H 0.000000 23 H 0.000000 24 H 0.000000 25 H 0.000000 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 Sum of Mulliken charges= -0.00000 Electronic spatial extent (au): = 8276.1409 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.9354 Y= 1.9795 Z= 1.4099 Tot= 3.8108 1\1\GINC-CHAROLAIS\SP\RPBE1PBE\3-21G**\C9H13N2O9P1\MILO\24-Dec-2006\0\ \#T PBE1PBE/3-21G** GUESS=READ GEOM=CHECKPOINT NMR\\UMP_3405\\0,1\P,0, -2.1101738271,-1.1189826048,3.3644872588\O,0,-1.9073589139,-0.52648155 38,1.8839654801\O,0,-2.7632883717,0.1583283459,4.0902088952\O,0,-0.571 3059401,-1.2019558112,3.883351916\O,0,-1.2763640828,-0.1335557653,-3.5 93156586\O,0,-1.7969592874,-2.3639403441,-2.1913092953\O,0,-0.62700775 85,0.5683801432,-0.4672094256\O,0,-2.8750099777,-2.3657656136,3.546506 5057\O,0,2.0310869152,-0.7588982646,-0.9336337902\O,0,5.0090430719,2.7 105229803,-0.8780852987\N,0,1.2730050609,1.3074359562,-1.6220857317\N, 0,3.4827266455,1.008113522,-0.9286633222\C,0,-1.2336363794,-1.32491435 91,0.8865262264\C,0,-0.103064156,0.8224873723,-1.7561126178\C,0,-1.379 2909034,-0.6482915655,-0.4578539828\C,0,-0.2868364327,-0.4490925426,-2 .6119186041\C,0,-0.8307471308,-1.5073503899,-1.6186015279\C,0,2.249489 3434,0.4260078592,-1.1363946551\C,0,3.8674478614,2.3561452201,-1.11464 03445\C,0,1.5558657162,2.6484308644,-1.8066146386\C,0,2.7732214264,3.1 891748581,-1.5918699355\H,0,-0.4817904234,-1.925910322,4.5252515269\H, 0,-2.3198326396,0.9868940924,3.8426642261\H,0,-1.3297857664,-0.8984579 235,-4.1891059137\H,0,-2.5099929038,-1.7897835228,-2.5200605713\H,0,4. 2023098359,0.3806644338,-0.5861219636\H,0,-1.6938937148,-2.318294852,0 .8406448125\H,0,-0.1738103559,-1.4126188734,1.1446676519\H,0,-0.656067 9523,1.6333942498,-2.2438110529\H,0,-2.4426814907,-0.4244277257,-0.637 2691763\H,0,0.6453703129,-0.7659767815,-3.0863351411\H,0,-0.0139949926 ,-2.1422205905,-1.2744297274\H,0,0.7164128979,3.2429858554,-2.15044931 43\H,0,2.9628613447,4.2409878478,-1.7579375921\\Version=IA64L-G03RevC. 02\State=1-A\HF=-1469.6209142\RMSD=8.860e-09\Dipole=0.0545033,0.629171 ,-1.3598087\PG=C01 [X(C9H13N2O9P1)]\\@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 1 minutes 25.8 seconds. File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 58 Scr= 1 Normal termination of Gaussian 03 at Sun Dec 24 04:19:45 2006.